5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid

C11H10ClN3O2 — CID 102544050

IUPAC5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccc(Cn2nnc(C(=O)O)c2Cl)c1
InChIInChI=1S/C11H10ClN3O2/c1-7-3-2-4-8(5-7)6-15-10(12)9(11(16)17)13-14-15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyXPXRXPUWHQPNMV-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.99
Rot. Bonds3

About 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid

5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 102544050) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
PubChem CID102544050
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccc(Cn2nnc(C(=O)O)c2Cl)c1
InChIInChI=1S/C11H10ClN3O2/c1-7-3-2-4-8(5-7)6-15-10(12)9(11(16)17)13-14-15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyXPXRXPUWHQPNMV-UHFFFAOYSA-N
XLogP1.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-benzyl-5-chlorotriazole-4-carboxylate
CID 5227563
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386
sodium 1-benzyl-5-chlorotriazole-4-carboxylate
CID 23680283
1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 103114990
5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103114900
1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 103114800
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
[5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 91938627
methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
CID 102646233

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid (CID 102544050) is 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid is Cc1cccc(Cn2nnc(C(=O)O)c2Cl)c1.
What is the InChIKey of 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is XPXRXPUWHQPNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-7-3-2-4-8(5-7)6-15-10(12)9(11(16)17)13-14-15/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102544050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).