5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid

C10H8ClN3O2 — CID 105499694

IUPAC5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid
SMILESCn1nnc(-c2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C10H8ClN3O2/c1-14-9(10(15)16)8(12-13-14)6-4-2-3-5-7(6)11/h2-5H,1H3,(H,15,16)
InChIKeyJEGWRAYMNJALDV-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.83
Rot. Bonds2

About 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid

5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid (PubChem CID 105499694) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid
PubChem CID105499694
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid
SMILESCn1nnc(-c2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C10H8ClN3O2/c1-14-9(10(15)16)8(12-13-14)6-4-2-3-5-7(6)11/h2-5H,1H3,(H,15,16)
InChIKeyJEGWRAYMNJALDV-UHFFFAOYSA-N
XLogP1.83
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-benzyl-5-(4-chlorophenyl)triazole-4-carboxylate
CID 118711695
1-(3-chlorophenyl)-5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 24278088
1-(2-chloro-6-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 53193034
1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 53193036
1-(2-chloro-6-fluorobenzyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 53193039
US20240091200, Example 17
CID 83655663
US20240091200, Example 150
CID 156311731
1-(4-chlorobenzyl)-5-isopropyl-1H-1,2,3-triazole-4-carboxylic acid
CID 53193060
1-Propan-2-yl-5-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 57549954
5-(2-chloro-4-fluorophenyl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 66614030
1-(3,5-Bis-trifluoromethyl-benzyl)-5-(2-chloro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid
CID 86606531
7-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylic acid
CID 89925577

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid (CID 105499694) is 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid is Cn1nnc(-c2ccccc2Cl)c1C(=O)O.
What is the InChIKey of 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid?
The InChIKey is JEGWRAYMNJALDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-14-9(10(15)16)8(12-13-14)6-4-2-3-5-7(6)11/h2-5H,1H3,(H,15,16).
What are the key properties of 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid?
5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid has a molecular weight of 237.65 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 105499694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).