3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

C10H9N3O2S — CID 107112631

IUPAC3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1ncn[nH]1
InChIInChI=1S/C10H9N3O2S/c1-6-3-2-4-7(9(14)15)8(6)16-10-11-5-12-13-10/h2-5H,1H3,(H,14,15)(H,11,12,13)
InChIKeyOAUGMEHWTGMMQV-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.96
Rot. Bonds3

About 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (PubChem CID 107112631) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
PubChem CID107112631
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1ncn[nH]1
InChIInChI=1S/C10H9N3O2S/c1-6-3-2-4-7(9(14)15)8(6)16-10-11-5-12-13-10/h2-5H,1H3,(H,14,15)(H,11,12,13)
InChIKeyOAUGMEHWTGMMQV-UHFFFAOYSA-N
XLogP1.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696
2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112697
2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 107112700
2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 114888743
2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 112736361
3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid
CID 107112677
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43477282
2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid
CID 64512210
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 18708290
2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid
CID 107112661

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The IUPAC name of 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (CID 107112631) is 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is Cc1cccc(C(=O)O)c1Sc1ncn[nH]1.
What is the InChIKey of 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The InChIKey is OAUGMEHWTGMMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-6-3-2-4-7(9(14)15)8(6)16-10-11-5-12-13-10/h2-5H,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid has a molecular weight of 235.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107112631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).