3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C12H13N3O2S — CID 3228160

IUPAC3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCc1nnc(SCCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C12H13N3O2S/c1-9-13-14-12(18-8-7-11(16)17)15(9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyKZHBUTYDZWVOGI-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.14
Rot. Bonds5

About 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 3228160) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID3228160
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCc1nnc(SCCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C12H13N3O2S/c1-9-13-14-12(18-8-7-11(16)17)15(9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyKZHBUTYDZWVOGI-UHFFFAOYSA-N
XLogP2.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 82044169
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
3,3-dimethyl-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 134066046
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 3314275
N-(methylcarbamoyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3893714
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18195245
2-[(5-methyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074350
N-[(2R)-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40584246

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 3228160) is 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is Cc1nnc(SCCC(=O)O)n1-c1ccccc1.
What is the InChIKey of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is KZHBUTYDZWVOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-9-13-14-12(18-8-7-11(16)17)15(9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 3228160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).