N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide

C16H13ClN4O — CID 15944303

IUPACN-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClN4O/c17-13-6-8-14(9-7-13)21-11-19-15(20-21)16(22)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,22)
InChIKeyXYLLJSHRRXJODP-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.85
Rot. Bonds4

About N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide

N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 15944303) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID15944303
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC NameN-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClN4O/c17-13-6-8-14(9-7-13)21-11-19-15(20-21)16(22)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,22)
InChIKeyXYLLJSHRRXJODP-UHFFFAOYSA-N
XLogP2.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide
CID 45138154
N-[(3-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide
CID 45138305
1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 90791255
1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 58446383
N-(1-benzylpiperidin-4-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692501
N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 139472699
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 120536966
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
N-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 23795774
1-(2-methylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 42880908
N-(3-ethylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 15944264

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide (CID 15944303) is N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide is O=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is XYLLJSHRRXJODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-13-6-8-14(9-7-13)21-11-19-15(20-21)16(22)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,22).
What are the key properties of N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide?
N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 312.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 15944303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).