4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide

C22H23ClN4O — CID 24955583

IUPAC4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide
SMILESCN(C(=O)n1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1)C1CCCCC1
InChIInChI=1S/C22H23ClN4O/c1-26(19-10-6-3-7-11-19)22(28)27-24-20(16-8-4-2-5-9-16)21(25-27)17-12-14-18(23)15-13-17/h2,4-5,8-9,12-15,19H,3,6-7,10-11H2,1H3
InChIKeyZAJWCAXPJXCFEI-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.50
Rot. Bonds3

About 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide

4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide (PubChem CID 24955583) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide
PubChem CID24955583
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide
SMILESCN(C(=O)n1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1)C1CCCCC1
InChIInChI=1S/C22H23ClN4O/c1-26(19-10-6-3-7-11-19)22(28)27-24-20(16-8-4-2-5-9-16)21(25-27)17-12-14-18(23)15-13-17/h2,4-5,8-9,12-15,19H,3,6-7,10-11H2,1H3
InChIKeyZAJWCAXPJXCFEI-UHFFFAOYSA-N
XLogP5.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide (CID 24955583) is 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide is CN(C(=O)n1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1)C1CCCCC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide?
The InChIKey is ZAJWCAXPJXCFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-26(19-10-6-3-7-11-19)22(28)27-24-20(16-8-4-2-5-9-16)21(25-27)17-12-14-18(23)15-13-17/h2,4-5,8-9,12-15,19H,3,6-7,10-11H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide?
4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-cyclohexyl-N-methyl-5-phenyltriazole-2-carboxamide is sourced from PubChem (CID 24955583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).