1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid

C15H11ClN4O2 — CID 56769041

IUPAC1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C15H11ClN4O2/c16-12-3-1-2-10(8-12)9-20-14(11-4-6-17-7-5-11)13(15(21)22)18-19-20/h1-8H,9H2,(H,21,22)
InChIKeyXJEXBGIWCZWGSD-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.74
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid

1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 56769041) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID56769041
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C15H11ClN4O2/c16-12-3-1-2-10(8-12)9-20-14(11-4-6-17-7-5-11)13(15(21)22)18-19-20/h1-8H,9H2,(H,21,22)
InChIKeyXJEXBGIWCZWGSD-UHFFFAOYSA-N
XLogP2.74
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645168
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224
1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
carbon monoxide;[[1-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]-ethoxymethylidene]tungsten
CID 135003481
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
CID 114985462
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645152
1-benzyl-5-pyridin-4-yl-N-(2-pyridin-3-ylethyl)triazole-4-carboxamide
CID 86263678
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid (CID 56769041) is 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cccc(Cl)c2)c1-c1ccncc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is XJEXBGIWCZWGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c16-12-3-1-2-10(8-12)9-20-14(11-4-6-17-7-5-11)13(15(21)22)18-19-20/h1-8H,9H2,(H,21,22).
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 56769041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).