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'}

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Related Compounds

4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide
CID 104603240
4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010091
4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
CID 62304780
4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
CID 104588387
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
CID 104588095
4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 28916149
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532421
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099

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).