3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid

C16H11ClN4O3 — CID 146121578

IUPAC3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NC(=O)c2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C16H11ClN4O3/c17-11-6-10(16(23)24)7-12(8-11)18-15(22)14-9-21(20-19-14)13-4-2-1-3-5-13/h1-9H,(H,18,22)(H,23,24)
InChIKeyJKHAKKSFEAIIPH-UHFFFAOYSA-N
MW342.74 g/mol
LogP2.87
Rot. Bonds4

About 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid

3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid (PubChem CID 146121578) has the molecular formula C16H11ClN4O3 and a molecular weight of 342.74 g/mol. Its IUPAC name is 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
PubChem CID146121578
Molecular FormulaC16H11ClN4O3
Molecular Weight342.74 g/mol
Exact Mass342.05
IUPAC Name3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NC(=O)c2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C16H11ClN4O3/c17-11-6-10(16(23)24)7-12(8-11)18-15(22)14-9-21(20-19-14)13-4-2-1-3-5-13/h1-9H,(H,18,22)(H,23,24)
InChIKeyJKHAKKSFEAIIPH-UHFFFAOYSA-N
XLogP2.87
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 71942422
N-(4-bromophenyl)-1-phenyltriazole-4-carboxamide
CID 39087725
1-phenyl-N-(2,4,5-trichlorophenyl)triazole-4-carboxamide
CID 99586321
1-phenyl-N-(1H-pyrazol-4-yl)triazole-4-carboxamide
CID 43429821
3-chloro-5-[(2-chlorobenzoyl)amino]benzoic acid
CID 81361883
N'-(1-phenyltriazole-4-carbonyl)pyridine-2-carbohydrazide
CID 46407148
N-[3-(furan-2-carbonylamino)phenyl]-1-phenyltriazole-4-carboxamide
CID 46576505
1-(4-chlorophenyl)-N-(3-pyrazol-1-ylphenyl)triazole-4-carboxamide
CID 47045295
3-chloro-5-[(2,6-dihydroxybenzoyl)amino]benzoic acid
CID 107688176
N-(4-butylphenyl)-1-phenyltriazole-4-carboxamide
CID 46686096
2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61261546
1-phenyl-N'-(1H-pyrrole-2-carbonyl)triazole-4-carbohydrazide
CID 78861023

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid (CID 146121578) is 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid is O=C(O)c1cc(Cl)cc(NC(=O)c2cn(-c3ccccc3)nn2)c1.
What is the InChIKey of 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid?
The InChIKey is JKHAKKSFEAIIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3/c17-11-6-10(16(23)24)7-12(8-11)18-15(22)14-9-21(20-19-14)13-4-2-1-3-5-13/h1-9H,(H,18,22)(H,23,24).
What are the key properties of 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid?
3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid has a molecular weight of 342.74 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 146121578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).