N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide

C22H19ClN4O — CID 19630185

IUPACN-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)c1
InChIInChI=1S/C22H19ClN4O/c1-13-8-14(2)10-16(9-13)22(28)24-19-12-21-20(11-15(19)3)25-27(26-21)18-6-4-17(23)5-7-18/h4-12H,1-3H3,(H,24,28)
InChIKeyWSPHASFSSIOFQB-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.25
Rot. Bonds3

About N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide

N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide (PubChem CID 19630185) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
PubChem CID19630185
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC NameN-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)c1
InChIInChI=1S/C22H19ClN4O/c1-13-8-14(2)10-16(9-13)22(28)24-19-12-21-20(11-15(19)3)25-27(26-21)18-6-4-17(23)5-7-18/h4-12H,1-3H3,(H,24,28)
InChIKeyWSPHASFSSIOFQB-UHFFFAOYSA-N
XLogP5.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1333387
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 23988877
3-fluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17162617
3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3417425
N-(5-chloro-2-methylphenyl)-3,5-dimethylbenzamide
CID 918666
4-tert-butyl-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 15987529
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3,4-dimethylbenzamide
CID 1316133
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 1370817
3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1348241

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide (CID 19630185) is N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide?
The InChIKey is WSPHASFSSIOFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-13-8-14(2)10-16(9-13)22(28)24-19-12-21-20(11-15(19)3)25-27(26-21)18-6-4-17(23)5-7-18/h4-12H,1-3H3,(H,24,28).
What are the key properties of N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide?
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide has a molecular weight of 390.87 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 19630185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).