5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid

C11H10ClN3O2 — CID 19904237

IUPAC5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1c(Cc2ccccc2Cl)nnc1C(=O)O
InChIInChI=1S/C11H10ClN3O2/c1-15-9(13-14-10(15)11(16)17)6-7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyXHKRZLPFEYXDGR-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.76
Rot. Bonds3

About 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid

5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 19904237) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID19904237
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1c(Cc2ccccc2Cl)nnc1C(=O)O
InChIInChI=1S/C11H10ClN3O2/c1-15-9(13-14-10(15)11(16)17)6-7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyXHKRZLPFEYXDGR-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide
CID 19904227
3-[(2-chlorophenyl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 117145233
4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
CID 80541593
2-[2-[(2-chlorophenyl)methyl]imidazol-1-yl]acetic acid
CID 82560014
2-[[5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392102
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
3-[(2-chlorophenyl)methyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 117146970
3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-ol
CID 117139617
3-[(2-chlorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394894
5-[2-(2-chlorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-amine
CID 82021393
5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid
CID 103115040
2-(2-chlorophenyl)-N-(1-methyltriazol-4-yl)acetamide
CID 112535389

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid (CID 19904237) is 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid is Cn1c(Cc2ccccc2Cl)nnc1C(=O)O.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is XHKRZLPFEYXDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-15-9(13-14-10(15)11(16)17)6-7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid?
5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 19904237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).