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

C10H8ClN3O2 — CID 83897712

IUPAC5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(-c2cccc(Cl)c2)nc1C(=O)O
InChIInChI=1S/C10H8ClN3O2/c1-14-9(10(15)16)12-8(13-14)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,15,16)
InChIKeyHRDISUDILMLZMF-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.83
Rot. Bonds2

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

5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 83897712) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID83897712
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(-c2cccc(Cl)c2)nc1C(=O)O
InChIInChI=1S/C10H8ClN3O2/c1-14-9(10(15)16)12-8(13-14)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,15,16)
InChIKeyHRDISUDILMLZMF-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-chlorophenyl)-1-methylimidazole-2-carboxylic acid
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1-[5-(3-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
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5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
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2-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-ol
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2-(3-chlorophenyl)-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
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3-(3-chlorophenyl)-1-methylindole-6-carboxylic acid
CID 170838816
5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid (CID 83897712) is 5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid is Cn1nc(-c2cccc(Cl)c2)nc1C(=O)O.
What is the InChIKey of 5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is HRDISUDILMLZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-14-9(10(15)16)12-8(13-14)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,15,16).
What are the key properties of 5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid?
5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-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-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83897712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).