4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid

C12H13N3O3S — CID 113431641

IUPAC4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESCn1ncnc1SCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O3S/c1-15-12(13-8-14-15)19-7-6-18-10-4-2-9(3-5-10)11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyIVXKPKGYRPBWFV-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.68
Rot. Bonds6

About 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid

4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid (PubChem CID 113431641) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
PubChem CID113431641
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESCn1ncnc1SCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O3S/c1-15-12(13-8-14-15)19-7-6-18-10-4-2-9(3-5-10)11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyIVXKPKGYRPBWFV-UHFFFAOYSA-N
XLogP1.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid (CID 113431641) is 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid is Cn1ncnc1SCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is IVXKPKGYRPBWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15-12(13-8-14-15)19-7-6-18-10-4-2-9(3-5-10)11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 113431641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).