1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid

C11H11N3O2 — CID 83821716

IUPAC1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1cccc(-n2cnc(C(=O)O)n2)c1C
InChIInChI=1S/C11H11N3O2/c1-7-4-3-5-9(8(7)2)14-6-12-10(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyJKBHJTNUYKZJBK-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.58
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid

1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 83821716) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID83821716
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1cccc(-n2cnc(C(=O)O)n2)c1C
InChIInChI=1S/C11H11N3O2/c1-7-4-3-5-9(8(7)2)14-6-12-10(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyJKBHJTNUYKZJBK-UHFFFAOYSA-N
XLogP1.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42880889
3-(2,3-dimethylphenyl)benzimidazole-5-carboxylic acid
CID 82790901
4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid
CID 82367376
1-(2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxamide
CID 42880898
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108531669
2-methyl-6-pyrazol-1-ylbenzoic acid
CID 84670599
1-(2-methylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 42880908
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]methanone
CID 42692707
N-(3-methoxypropyl)-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42692720
2-(7-methylbenzimidazol-1-yl)acetic acid
CID 11735640
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27873849
1-(2,3-dimethylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82300551

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 83821716) is 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid is Cc1cccc(-n2cnc(C(=O)O)n2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JKBHJTNUYKZJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-4-3-5-9(8(7)2)14-6-12-10(13-14)11(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid?
1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83821716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).