4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid

C15H11ClN4O2 — CID 71563760

IUPAC4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2n[nH]c(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C15H11ClN4O2/c16-11-3-1-2-10(8-11)13-18-15(20-19-13)17-12-6-4-9(5-7-12)14(21)22/h1-8H,(H,21,22)(H2,17,18,19,20)
InChIKeyQHHHPXCWAOJCQT-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.57
Rot. Bonds4

About 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid

4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid (PubChem CID 71563760) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid
PubChem CID71563760
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2n[nH]c(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C15H11ClN4O2/c16-11-3-1-2-10(8-11)13-18-15(20-19-13)17-12-6-4-9(5-7-12)14(21)22/h1-8H,(H,21,22)(H2,17,18,19,20)
InChIKeyQHHHPXCWAOJCQT-UHFFFAOYSA-N
XLogP3.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzamide
CID 17410284
4-[[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221229
5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 17128189
N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 56822682
5-(4-bromophenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 17128167
6-(3-chlorophenyl)pyridine-3-carboxylic acid
CID 24729969
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide
CID 66996968
[[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate
CID 87538193
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid
CID 62532435
4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid
CID 43635176

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid (CID 71563760) is 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2n[nH]c(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid?
The InChIKey is QHHHPXCWAOJCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c16-11-3-1-2-10(8-11)13-18-15(20-19-13)17-12-6-4-9(5-7-12)14(21)22/h1-8H,(H,21,22)(H2,17,18,19,20).
What are the key properties of 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid?
4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid has a molecular weight of 314.73 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid is sourced from PubChem (CID 71563760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).