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

5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid
CID 130597571
5-[2-(2-chlorophenyl)-4-fluorophenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 175074764
3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid
CID 116858469
(5-bromo-3-methyltriazol-4-yl)-(2,6-dichlorophenyl)methanone
CID 106464381
6-(2-chlorophenyl)-2-methyl-3-oxopyridazine-4-carboxylic acid
CID 83588255
4-(2-chlorophenyl)-5-methyl-1H-imidazole-2-carboxylic acid
CID 105498309
3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 117222652
2-(2-chlorophenyl)pyridine-3-carboxylic acid
CID 52983918
(5-bromo-3-methyltriazol-4-yl)-(3-chloro-2-fluorophenyl)methanone
CID 106461563
5-ethyl-3-methyltriazole-4-carboxylic acid
CID 84650121
5-chloro-4-(2-chlorophenyl)pyrimidine-2-carboxylic acid
CID 156842574
2-(2-chlorophenyl)-1H-pyrrole-3-carboxylic acid
CID 82392303

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).