1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide

C17H15ClN4O — CID 16649362

IUPAC1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O/c1-12-16(17(23)21(2)14-6-4-3-5-7-14)19-20-22(12)15-10-8-13(18)9-11-15/h3-11H,1-2H3
InChIKeyGKGFSCNBWCNZBW-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.51
Rot. Bonds3

About 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide

1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide (PubChem CID 16649362) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide
PubChem CID16649362
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O/c1-12-16(17(23)21(2)14-6-4-3-5-7-14)19-20-22(12)15-10-8-13(18)9-11-15/h3-11H,1-2H3
InChIKeyGKGFSCNBWCNZBW-UHFFFAOYSA-N
XLogP3.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide (CID 16649362) is 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide is Cc1c(C(=O)N(C)c2ccccc2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide?
The InChIKey is GKGFSCNBWCNZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-12-16(17(23)21(2)14-6-4-3-5-7-14)19-20-22(12)15-10-8-13(18)9-11-15/h3-11H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide?
1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide has a molecular weight of 326.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide is sourced from PubChem (CID 16649362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).