1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C174H196N20O11S3 — CID 157318937

IUPAC1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)C1=CCC2=C1C(=O)C=CC2=O.CC(C)C1=Cc2ccccc2C1.CC(C)C1=NC2=C(CC(=O)NC2=O)C1.CC(C)C1=Nc2ccccc2C1.CC(C)C1CCc2cc3[nH]ncc3cc21.CC(C)N1C(=O)c2ccccc2C1=O.CC(C)N1Cc2ccccc2C1=O.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1coc2ccccc12.CC(C)c1csc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nnc2[nH]c(=O)c3ccccc3n12.CC(C)n1cc2ccccc2[n+]1[O-].CC(C)n1nc2ccccc2n1.CC(C)n1nnc2ccccc21
InChIInChI=1S/C13H16N2.C12H12N4O.C12H12O2.C12H14.C11H11NO2.C11H13NO.C11H13N.2C11H12O.2C11H12S.C10H12N2O2.C10H12N2O.C10H11NS.2C9H11N3/c1-8(2)11-4-3-9-6-13-10(5-12(9)11)7-14-15-13;1-7(2)10-14-15-12-13-11(17)8-5-3-4-6-9(8)16(10)12;1-7(2)8-3-4-9-10(13)5-6-11(14)12(8)9;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;1-8(2)12-7-9-5-3-4-6-10(9)11(12)13;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-5(2)7-3-6-4-8(13)12-10(14)9(6)11-7;1-8(2)11-7-9-5-3-4-6-10(9)12(11)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)12-9-6-4-3-5-8(9)10-11-12;1-7(2)12-10-8-5-3-4-6-9(8)11-12/h5-8,11H,3-4H2,1-2H3,(H,14,15);3-7H,1-2H3,(H,13,15,17);3,5-7H,4H2,1-2H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3;3-6,8H,7H2,1-2H3;3-6,8H,7H2,1-2H3;4*3-8H,1-2H3;5H,3-4H2,1-2H3,(H,12,13,14);3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyBDXZLSVWTGXKIR-UHFFFAOYSA-N
MW2839.81 g/mol
LogP42.16
Rot. Bonds16

About 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 157318937) has the molecular formula C174H196N20O11S3 and a molecular weight of 2839.81 g/mol. Its IUPAC name is 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID157318937
Molecular FormulaC174H196N20O11S3
Molecular Weight2839.81 g/mol
Exact Mass2837.46
IUPAC Name1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)C1=CCC2=C1C(=O)C=CC2=O.CC(C)C1=Cc2ccccc2C1.CC(C)C1=NC2=C(CC(=O)NC2=O)C1.CC(C)C1=Nc2ccccc2C1.CC(C)C1CCc2cc3[nH]ncc3cc21.CC(C)N1C(=O)c2ccccc2C1=O.CC(C)N1Cc2ccccc2C1=O.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1coc2ccccc12.CC(C)c1csc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nnc2[nH]c(=O)c3ccccc3n12.CC(C)n1cc2ccccc2[n+]1[O-].CC(C)n1nc2ccccc2n1.CC(C)n1nnc2ccccc21
InChIInChI=1S/C13H16N2.C12H12N4O.C12H12O2.C12H14.C11H11NO2.C11H13NO.C11H13N.2C11H12O.2C11H12S.C10H12N2O2.C10H12N2O.C10H11NS.2C9H11N3/c1-8(2)11-4-3-9-6-13-10(5-12(9)11)7-14-15-13;1-7(2)10-14-15-12-13-11(17)8-5-3-4-6-9(8)16(10)12;1-7(2)8-3-4-9-10(13)5-6-11(14)12(8)9;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;1-8(2)12-7-9-5-3-4-6-10(9)11(12)13;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-5(2)7-3-6-4-8(13)12-10(14)9(6)11-7;1-8(2)11-7-9-5-3-4-6-10(9)12(11)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)12-9-6-4-3-5-8(9)10-11-12;1-7(2)12-10-8-5-3-4-6-9(8)11-12/h5-8,11H,3-4H2,1-2H3,(H,14,15);3-7H,1-2H3,(H,13,15,17);3,5-7H,4H2,1-2H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3;3-6,8H,7H2,1-2H3;3-6,8H,7H2,1-2H3;4*3-8H,1-2H3;5H,3-4H2,1-2H3,(H,12,13,14);3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyBDXZLSVWTGXKIR-UHFFFAOYSA-N
XLogP42.16
TPSA386.91 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002839.81
LogP ≤ 542.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157077013
6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-yl-1,3-benzoxazole;6-tert-butyl-2-propan-2-yl-1H-indole;7-tert-butyl-2-propan-2-yl-1H-indole;3,6-ditert-butyl-1-benzofuran;3,6-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1H-indole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)-1H-imidazole;1,3-di(propan-2-yl)imidazolidin-2-one;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1H-1,2,4-triazole
CID 157120445
2,3-di(propan-2-yl)-1H-indene-4,7-dione;1-oxido-2-propan-2-ylindazol-1-ium;1-propan-2-yl-3a,7a-dihydrobenzotriazole;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-ylimidazo[1,2-a]pyrimidine;1-propan-2-yl-4H-imidazo[1,2-a]quinazolin-5-one;2-propan-2-yl-1H-indene;2-propan-2-yl-3H-indole;2-propan-2-ylindolizine;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole
CID 157467304
5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-1-(4-methylphenyl)pyrazole;5-methyl-1-(4-methylphenyl)tetrazole;2-methyl-4-(4-methylphenyl)-1,3-thiazole;N-(4-methylphenyl)acetamide;2-(3-methylphenyl)-1H-benzimidazole;2-(4-methylphenyl)furan;3-(4-methylphenyl)furan;1-(4-methylphenyl)imidazole;4-(4-methylphenyl)morpholine;5-(4-methylphenyl)-1,3-oxazole;1-(4-methylphenyl)pyrazole;4-(4-methylphenyl)thiadiazole;2-(4-methylphenyl)thiophene;N,N,3-trimethylaniline
CID 157469253
2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-a]pyrimidine;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylindolizine;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 157511078
cumene;7-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuran;bis(2-propan-2-yl-1H-imidazole);5-propan-2-yl-1H-imidazole;6-propan-2-ylindolizine;5-propan-2-yl-2H-isoindole;4-propan-2-yl-1,5-naphthyridine;2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yloxolane;4-propan-2-ylpiperidine;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;6-propan-2-ylquinoxaline;2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;5-propan-2-yl-1H-1,2,4-triazole
CID 157537436
2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;methylcyclohexane;5-methyl-2,3-dihydro-1H-indene;2-methyl-1H-imidazole;2-methylnaphthalene;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methylpyrazine;4-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylquinoline;6-methylquinoline;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;4-methyl-2H-triazole;toluene
CID 157592727
1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;methane;1-(2-nitrosophenyl)-2-propan-2-ylhydrazine;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;7-propan-2-yl-3,4-dihydro-2H-chromene;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;N-[2-(propan-2-yliminomethyl)phenyl]hydroxylamine;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-yl-3H-isoindol-1-one;4-propan-2-ylisoquinoline;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 157619709
3,5-dimethyl-1-benzofuran;3,7-dimethyl-1-benzofuran;2,4-dimethyl-1-benzothiophene;2,7-dimethyl-1-benzothiophene;3,5-dimethyl-1-benzothiophene;3,5-dimethyl-1,2-benzoxazole;3,6-dimethylimidazo[1,2-a]pyridine;3,5-dimethyl-2H-indazole;2,4-dimethyl-1H-indole;3,5-dimethyl-1H-indole;1,7-dimethylisoquinoline;4,6-dimethylquinoline;3,5-dimethylthieno[2,3-c]pyridine
CID 157900990
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzoxazole;3,6-dimethyl-1,2-benzoxazole;(3R)-3,5-dimethyl-3,4-dihydro-2H-pyrrole;1,5-dimethylindole-2,3-dione;2,5-dimethyl-1,3,4-oxadiazole;3,5-dimethyl-1,2,4-oxadiazole;2,4-dimethyl-1,3-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1H-pyrazole;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;(5S)-2,5-dimethyl-4,5,6,7-tetrahydro-3H-indole;2,5-dimethyltetrazole;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;bis(1,3-dimethyl-1,2,4-triazole);2,4-dimethyltriazole;bis(3,5-dimethyl-1H-1,2,4-triazole)
CID 157901105
2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;2-tert-butyl-1,3,4-oxadiazole;3-tert-butyl-1,2,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylquinoline;3-tert-butylquinoline;4-tert-butylquinoline;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole
CID 158291596
5,6-dimethyl-1H-benzimidazole;2,3-dimethyl-1-benzothiophene;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;2,3-dimethylfuran;2,3-dimethylindazole;2,3-dimethyl-1H-indole;6,7-dimethylisoquinoline;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;2,3-dimethyl-5-phenylthiophene;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tetrakis(4,5-dimethyl-1H-pyrazole);bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,2,3-trimethylindole
CID 158322606

Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 157318937) is 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)C1=CCC2=C1C(=O)C=CC2=O.CC(C)C1=Cc2ccccc2C1.CC(C)C1=NC2=C(CC(=O)NC2=O)C1.CC(C)C1=Nc2ccccc2C1.CC(C)C1CCc2cc3[nH]ncc3cc21.CC(C)N1C(=O)c2ccccc2C1=O.CC(C)N1Cc2ccccc2C1=O.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1coc2ccccc12.CC(C)c1csc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nnc2[nH]c(=O)c3ccccc3n12.CC(C)n1cc2ccccc2[n+]1[O-].CC(C)n1nc2ccccc2n1.CC(C)n1nnc2ccccc21.
What is the InChIKey of 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BDXZLSVWTGXKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C12H12N4O.C12H12O2.C12H14.C11H11NO2.C11H13NO.C11H13N.2C11H12O.2C11H12S.C10H12N2O2.C10H12N2O.C10H11NS.2C9H11N3/c1-8(2)11-4-3-9-6-13-10(5-12(9)11)7-14-15-13;1-7(2)10-14-15-12-13-11(17)8-5-3-4-6-9(8)16(10)12;1-7(2)8-3-4-9-10(13)5-6-11(14)12(8)9;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;1-8(2)12-7-9-5-3-4-6-10(9)11(12)13;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-5(2)7-3-6-4-8(13)12-10(14)9(6)11-7;1-8(2)11-7-9-5-3-4-6-10(9)12(11)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)12-9-6-4-3-5-8(9)10-11-12;1-7(2)12-10-8-5-3-4-6-9(8)11-12/h5-8,11H,3-4H2,1-2H3,(H,14,15);3-7H,1-2H3,(H,13,15,17);3,5-7H,4H2,1-2H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3;3-6,8H,7H2,1-2H3;3-6,8H,7H2,1-2H3;4*3-8H,1-2H3;5H,3-4H2,1-2H3,(H,12,13,14);3-8H,1-2H3;3*3-7H,1-2H3.
What are the key properties of 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 2839.81 g/mol, XLogP of 42.16, 16 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-propan-2-ylindazol-1-ium;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-ylisoindole-1,3-dione;2-propan-2-yl-3H-isoindol-1-one;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 157318937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).