3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

C187H220ClF3N36O3S — CID 162137343

IUPAC3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)CN=N2.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc2c(ccn2C)c1.CC(C)c1ccc2ccn(C)c2c1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ncn2C.CC(C)c1n[nH]c(=S)n1C.CC(C)c1nc(-c2ccc(Cl)cc2)n[nH]1.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1noc(-c2ccc(C(F)(F)F)nc2)n1.CC(C)c1noc(-c2ccccc2)n1.CC(C)c1noc(-c2ccncc2)n1.Cc1cccc2c1CC=C2.Cc1cccc2ccn(C)c12.Cc1cccc2n[nH]nc12
InChIInChI=1S/3C12H15N.C11H12ClN3.C11H10F3N3O.C11H13N3.C11H12N2O.2C11H14N2.2C11H13N.C10H12N4.C10H11N3O.C10H12N2.C10H11N.C10H10.C7H7N3.C6H11N3S/c1-9(2)10-4-5-12-11(8-10)6-7-13(12)3;1-9(2)11-5-4-10-6-7-13(3)12(10)8-11;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-7(2)10-13-11(15-14-10)8-3-5-9(12)6-4-8;1-6(2)9-16-10(18-17-9)7-3-4-8(15-5-7)11(12,13)14;2*1-8(2)10-12-11(14-13-10)9-6-4-3-5-7-9;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-5-4-6-10-11(9)12-7-13(10)3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;2*1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-8-4-3-5-9-6-7-11(2)10(8)9;1-8-4-2-5-9-6-3-7-10(8)9;1-5-3-2-4-6-7(5)9-10-8-6;1-4(2)5-7-8-6(10)9(5)3/h3*4-9H,1-3H3;3-7H,1-2H3,(H,13,14,15);3-6H,1-2H3;3-8H,1-2H3,(H,12,13,14);3-8H,1-2H3;2*4-8H,1-3H3;2*3-8,12H,1-2H3;3-7H,1-2H3,(H,12,13,14);3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;2-6H,7H2,1H3;2-4H,1H3,(H,8,9,10);4H,1-3H3,(H,8,10)
InChIKeyZJLSAIQAVGFDSQ-UHFFFAOYSA-N
MW3144.58 g/mol
LogP49.43
Rot. Bonds21

About 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 162137343) has the molecular formula C187H220ClF3N36O3S and a molecular weight of 3144.58 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID162137343
Molecular FormulaC187H220ClF3N36O3S
Molecular Weight3144.58 g/mol
Exact Mass3141.75
IUPAC Name3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)CN=N2.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc2c(ccn2C)c1.CC(C)c1ccc2ccn(C)c2c1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ncn2C.CC(C)c1n[nH]c(=S)n1C.CC(C)c1nc(-c2ccc(Cl)cc2)n[nH]1.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1noc(-c2ccc(C(F)(F)F)nc2)n1.CC(C)c1noc(-c2ccccc2)n1.CC(C)c1noc(-c2ccncc2)n1.Cc1cccc2c1CC=C2.Cc1cccc2ccn(C)c12.Cc1cccc2n[nH]nc12
InChIInChI=1S/3C12H15N.C11H12ClN3.C11H10F3N3O.C11H13N3.C11H12N2O.2C11H14N2.2C11H13N.C10H12N4.C10H11N3O.C10H12N2.C10H11N.C10H10.C7H7N3.C6H11N3S/c1-9(2)10-4-5-12-11(8-10)6-7-13(12)3;1-9(2)11-5-4-10-6-7-13(3)12(10)8-11;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-7(2)10-13-11(15-14-10)8-3-5-9(12)6-4-8;1-6(2)9-16-10(18-17-9)7-3-4-8(15-5-7)11(12,13)14;2*1-8(2)10-12-11(14-13-10)9-6-4-3-5-7-9;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-5-4-6-10-11(9)12-7-13(10)3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;2*1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-8-4-3-5-9-6-7-11(2)10(8)9;1-8-4-2-5-9-6-3-7-10(8)9;1-5-3-2-4-6-7(5)9-10-8-6;1-4(2)5-7-8-6(10)9(5)3/h3*4-9H,1-3H3;3-7H,1-2H3,(H,13,14,15);3-6H,1-2H3;3-8H,1-2H3,(H,12,13,14);3-8H,1-2H3;2*4-8H,1-3H3;2*3-8,12H,1-2H3;3-7H,1-2H3,(H,12,13,14);3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;2-6H,7H2,1H3;2-4H,1H3,(H,8,9,10);4H,1-3H3,(H,8,10)
InChIKeyZJLSAIQAVGFDSQ-UHFFFAOYSA-N
XLogP49.43
TPSA466.98 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds21
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003144.58
LogP ≤ 549.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;methane;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 157872109
3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 158780796
3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;5-(4-methylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 158934308
methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;1-methyl-7-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;6-propan-2-yl-1H-indene;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 159629313
3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,2-dimethyl-5-propan-2-ylimidazole;2,5-di(propan-2-yl)-1H-imidazole;methane;5-(4-methylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1H-imidazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-2-propan-2-yl-1,3-thiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-2-propan-2-yl-1,3-thiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;2-propan-2-yl-5-pyridin-4-yl-1,3-thiazole;4-propan-2-yl-3H-pyrrole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 161154626
5-(4-chlorophenyl)-3-propan-2-yl-1,2,4-oxadiazole;3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;1-methyl-7-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;6-propan-2-yl-1H-indene;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 162015836

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (CID 162137343) is 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)CN=N2.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc2c(ccn2C)c1.CC(C)c1ccc2ccn(C)c2c1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ncn2C.CC(C)c1n[nH]c(=S)n1C.CC(C)c1nc(-c2ccc(Cl)cc2)n[nH]1.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1noc(-c2ccc(C(F)(F)F)nc2)n1.CC(C)c1noc(-c2ccccc2)n1.CC(C)c1noc(-c2ccncc2)n1.Cc1cccc2c1CC=C2.Cc1cccc2ccn(C)c12.Cc1cccc2n[nH]nc12.
What is the InChIKey of 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is ZJLSAIQAVGFDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H15N.C11H12ClN3.C11H10F3N3O.C11H13N3.C11H12N2O.2C11H14N2.2C11H13N.C10H12N4.C10H11N3O.C10H12N2.C10H11N.C10H10.C7H7N3.C6H11N3S/c1-9(2)10-4-5-12-11(8-10)6-7-13(12)3;1-9(2)11-5-4-10-6-7-13(3)12(10)8-11;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-7(2)10-13-11(15-14-10)8-3-5-9(12)6-4-8;1-6(2)9-16-10(18-17-9)7-3-4-8(15-5-7)11(12,13)14;2*1-8(2)10-12-11(14-13-10)9-6-4-3-5-7-9;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-5-4-6-10-11(9)12-7-13(10)3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;2*1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-8-4-3-5-9-6-7-11(2)10(8)9;1-8-4-2-5-9-6-3-7-10(8)9;1-5-3-2-4-6-7(5)9-10-8-6;1-4(2)5-7-8-6(10)9(5)3/h3*4-9H,1-3H3;3-7H,1-2H3,(H,13,14,15);3-6H,1-2H3;3-8H,1-2H3,(H,12,13,14);3-8H,1-2H3;2*4-8H,1-3H3;2*3-8,12H,1-2H3;3-7H,1-2H3,(H,12,13,14);3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;2-6H,7H2,1H3;2-4H,1H3,(H,8,9,10);4H,1-3H3,(H,8,10).
What are the key properties of 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 3144.58 g/mol, XLogP of 49.43, 21 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;1,7-dimethylindole;4-methyl-2H-benzotriazole;7-methyl-1H-indene;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-6-propan-2-ylindole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 162137343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).