6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide

C116H131ClF5N17O5S3 — CID 172934349

IUPAC6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
SMILESCC(C)c1[nH]nc2ccccc12.CC(C)c1cc(Cl)cc2n[nH]nc12.CC(C)c1cc(F)cc2n[nH]nc12.CC(C)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1.CC(C)c1ccc2c(c1)CC/C2=N/O.CC(C)c1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1.CC(C)c1ccc2sc(N)nc2c1.CC(C)c1cccc2c1CC/C2=N\O.CC(C)c1cccc2sc(N)nc12.COc1cccc(C(C)C)c1
InChIInChI=1S/C17H16F3NO.C17H15FN2OS.2C12H15NO.2C10H12N2S.C10H12N2.C10H14O.C9H10ClN3.C9H10FN3/c1-11(2)12-6-8-15(9-7-12)21-16(22)13-4-3-5-14(10-13)17(18,19)20;1-10(2)11-6-7-14-15(9-11)22-17(19-14)20-16(21)12-4-3-5-13(18)8-12;1-8(2)9-3-5-11-10(7-9)4-6-12(11)13-14;1-8(2)9-4-3-5-11-10(9)6-7-12(11)13-14;1-6(2)7-3-4-9-8(5-7)12-10(11)13-9;1-6(2)7-4-3-5-8-9(7)12-10(11)13-8;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-8(2)9-5-4-6-10(7-9)11-3;2*1-5(2)7-3-6(10)4-8-9(7)12-13-11-8/h3-11H,1-2H3,(H,21,22);3-10H,1-2H3,(H,19,20,21);3,5,7-8,14H,4,6H2,1-2H3;3-5,8,14H,6-7H2,1-2H3;2*3-6H,1-2H3,(H2,11,12);3-7H,1-2H3,(H,11,12);4-8H,1-3H3;2*3-5H,1-2H3,(H,11,12,13)/b;;13-12-;13-12+;;;;;;
InChIKeyXBVAPSVYGCLZFC-GVSDQVHCSA-N
MW2070.08 g/mol
LogP32.22
Rot. Bonds15

About 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide

6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide (PubChem CID 172934349) has the molecular formula C116H131ClF5N17O5S3 and a molecular weight of 2070.08 g/mol. Its IUPAC name is 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
PubChem CID172934349
Molecular FormulaC116H131ClF5N17O5S3
Molecular Weight2070.08 g/mol
Exact Mass2067.93
IUPAC Name6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
SMILESCC(C)c1[nH]nc2ccccc12.CC(C)c1cc(Cl)cc2n[nH]nc12.CC(C)c1cc(F)cc2n[nH]nc12.CC(C)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1.CC(C)c1ccc2c(c1)CC/C2=N/O.CC(C)c1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1.CC(C)c1ccc2sc(N)nc2c1.CC(C)c1cccc2c1CC/C2=N\O.CC(C)c1cccc2sc(N)nc12.COc1cccc(C(C)C)c1
InChIInChI=1S/C17H16F3NO.C17H15FN2OS.2C12H15NO.2C10H12N2S.C10H12N2.C10H14O.C9H10ClN3.C9H10FN3/c1-11(2)12-6-8-15(9-7-12)21-16(22)13-4-3-5-14(10-13)17(18,19)20;1-10(2)11-6-7-14-15(9-11)22-17(19-14)20-16(21)12-4-3-5-13(18)8-12;1-8(2)9-3-5-11-10(7-9)4-6-12(11)13-14;1-8(2)9-4-3-5-11-10(9)6-7-12(11)13-14;1-6(2)7-3-4-9-8(5-7)12-10(11)13-9;1-6(2)7-4-3-5-8-9(7)12-10(11)13-8;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-8(2)9-5-4-6-10(7-9)11-3;2*1-5(2)7-3-6(10)4-8-9(7)12-13-11-8/h3-11H,1-2H3,(H,21,22);3-10H,1-2H3,(H,19,20,21);3,5,7-8,14H,4,6H2,1-2H3;3-5,8,14H,6-7H2,1-2H3;2*3-6H,1-2H3,(H2,11,12);3-7H,1-2H3,(H,11,12);4-8H,1-3H3;2*3-5H,1-2H3,(H,11,12,13)/b;;13-12-;13-12+;;;;;;
InChIKeyXBVAPSVYGCLZFC-GVSDQVHCSA-N
XLogP32.22
TPSA335.14 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002070.08
LogP ≤ 532.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

6-chloro-4-propan-2-yl-2H-benzotriazole;7-chloro-4-propan-2-yl-1H-indole;cumene;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;7-fluoro-4-propan-2-yl-1H-indole;1-methoxy-3-propan-2-ylbenzene;7-methyl-4-propan-2-yl-1H-indole;4-propan-2-ylbenzenesulfonamide;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-2H-benzotriazole;3-propan-2-yl-2H-indazole;5-(4-propan-2-ylphenyl)-1H-imidazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 157350464
6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 172973679

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide (CID 172934349) is 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide is CC(C)c1[nH]nc2ccccc12.CC(C)c1cc(Cl)cc2n[nH]nc12.CC(C)c1cc(F)cc2n[nH]nc12.CC(C)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1.CC(C)c1ccc2c(c1)CC/C2=N/O.CC(C)c1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1.CC(C)c1ccc2sc(N)nc2c1.CC(C)c1cccc2c1CC/C2=N\O.CC(C)c1cccc2sc(N)nc12.COc1cccc(C(C)C)c1.
What is the InChIKey of 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide?
The InChIKey is XBVAPSVYGCLZFC-GVSDQVHCSA-N. The full InChI is InChI=1S/C17H16F3NO.C17H15FN2OS.2C12H15NO.2C10H12N2S.C10H12N2.C10H14O.C9H10ClN3.C9H10FN3/c1-11(2)12-6-8-15(9-7-12)21-16(22)13-4-3-5-14(10-13)17(18,19)20;1-10(2)11-6-7-14-15(9-11)22-17(19-14)20-16(21)12-4-3-5-13(18)8-12;1-8(2)9-3-5-11-10(7-9)4-6-12(11)13-14;1-8(2)9-4-3-5-11-10(9)6-7-12(11)13-14;1-6(2)7-3-4-9-8(5-7)12-10(11)13-9;1-6(2)7-4-3-5-8-9(7)12-10(11)13-8;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-8(2)9-5-4-6-10(7-9)11-3;2*1-5(2)7-3-6(10)4-8-9(7)12-13-11-8/h3-11H,1-2H3,(H,21,22);3-10H,1-2H3,(H,19,20,21);3,5,7-8,14H,4,6H2,1-2H3;3-5,8,14H,6-7H2,1-2H3;2*3-6H,1-2H3,(H2,11,12);3-7H,1-2H3,(H,11,12);4-8H,1-3H3;2*3-5H,1-2H3,(H,11,12,13)/b;;13-12-;13-12+;;;;;;.
What are the key properties of 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide?
6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide has a molecular weight of 2070.08 g/mol, XLogP of 32.22, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-propan-2-yl-2H-benzotriazole;3-fluoro-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide;6-fluoro-4-propan-2-yl-2H-benzotriazole;1-methoxy-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzothiazol-2-amine;5-propan-2-yl-1,3-benzothiazol-2-amine;(NE)-N-(4-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;(NZ)-N-(5-propan-2-yl-2,3-dihydroinden-1-ylidene)hydroxylamine;3-propan-2-yl-2H-indazole;N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 172934349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).