2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid

C10H9N3O4S — CID 58721478

IUPAC2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid
SMILESCn1c(-c2ccccc2C(=O)O)nnc1S(=O)O
InChIInChI=1S/C10H9N3O4S/c1-13-8(11-12-10(13)18(16)17)6-4-2-3-5-7(6)9(14)15/h2-5H,1H3,(H,14,15)(H,16,17)
InChIKeyFJDJVCODKBLANV-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.76
Rot. Bonds3

About 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid

2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 58721478) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid
PubChem CID58721478
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid
SMILESCn1c(-c2ccccc2C(=O)O)nnc1S(=O)O
InChIInChI=1S/C10H9N3O4S/c1-13-8(11-12-10(13)18(16)17)6-4-2-3-5-7(6)9(14)15/h2-5H,1H3,(H,14,15)(H,16,17)
InChIKeyFJDJVCODKBLANV-UHFFFAOYSA-N
XLogP0.76
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 61378417
2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62696650
4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
CID 3088005
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 55111470
2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid
CID 134122368
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
CID 63804633
1-methylcyclopenta[b]pyridine-5-carboxylic acid
CID 122374341
2-(2-carbamoyl-6-methylphenyl)benzoic acid
CID 170993072
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid (CID 58721478) is 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid is Cn1c(-c2ccccc2C(=O)O)nnc1S(=O)O.
What is the InChIKey of 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is FJDJVCODKBLANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-13-8(11-12-10(13)18(16)17)6-4-2-3-5-7(6)9(14)15/h2-5H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid?
2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 267.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 58721478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).