N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide

C16H13ClN4O — CID 2988626

IUPACN-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C16H13ClN4O/c1-11-7-8-14(13(17)9-11)19-16(22)15-18-10-21(20-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,22)
InChIKeyDMCYHHBXTCBDAB-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.48
Rot. Bonds3

About N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide

N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 2988626) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID2988626
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC NameN-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C16H13ClN4O/c1-11-7-8-14(13(17)9-11)19-16(22)15-18-10-21(20-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,22)
InChIKeyDMCYHHBXTCBDAB-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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Related Compounds

Cambridge id 6837549
CID 797744
N-(4-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 1477643
N-(3-chloro-4-methylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990033
N-(3,5-dimethylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990151
US11718612, Example 13
CID 156137987
US11718612, Example 12
CID 156138003
US11718612, Example 88
CID 156138011
US11718612, Example 86
CID 156138059
US11718612, Example 10
CID 156146554
US11718612, Example 56a
CID 156146565
US11718612, Example 33
CID 156146580
US11718612, Example 87
CID 156146581

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide (CID 2988626) is N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is DMCYHHBXTCBDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-7-8-14(13(17)9-11)19-16(22)15-18-10-21(20-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,22).
What are the key properties of N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide 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 N-(2-chloro-4-methylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 2988626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).