2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide

C16H13ClN4O — CID 834481

IUPAC2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
InChIInChI=1S/C16H13ClN4O/c1-11-2-4-12(5-3-11)20-16(22)14-8-13(6-7-15(14)17)21-9-18-19-10-21/h2-10H,1H3,(H,20,22)
InChIKeyAGRIAEPIIWOJAO-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.48
Rot. Bonds3

About 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 834481) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID834481
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
InChIInChI=1S/C16H13ClN4O/c1-11-2-4-12(5-3-11)20-16(22)14-8-13(6-7-15(14)17)21-9-18-19-10-21/h2-10H,1H3,(H,20,22)
InChIKeyAGRIAEPIIWOJAO-UHFFFAOYSA-N
XLogP3.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide (CID 834481) is 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide is Cc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is AGRIAEPIIWOJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-2-4-12(5-3-11)20-16(22)14-8-13(6-7-15(14)17)21-9-18-19-10-21/h2-10H,1H3,(H,20,22).
What are the key properties of 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 312.76 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylphenyl)-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 834481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).