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

C8H13N3O2S — CID 83478147

IUPAC2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCCc1nc(SC(C)C(=O)O)n[nH]1
InChIInChI=1S/C8H13N3O2S/c1-3-4-6-9-8(11-10-6)14-5(2)7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyWHBVDAISKHMJRB-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.32
Rot. Bonds5

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

2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 83478147) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID83478147
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCCc1nc(SC(C)C(=O)O)n[nH]1
InChIInChI=1S/C8H13N3O2S/c1-3-4-6-9-8(11-10-6)14-5(2)7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyWHBVDAISKHMJRB-UHFFFAOYSA-N
XLogP1.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-propyl-1H-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

N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18134270
(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40799088
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 134000058
2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 18158250
N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24591648
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylpropanamide
CID 6501399
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 45133345
N-cyclopropyl-2-phenyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134304
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42952448
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 134038561
2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135570365
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 83478147) is 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CCCc1nc(SC(C)C(=O)O)n[nH]1.
What is the InChIKey of 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is WHBVDAISKHMJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-3-4-6-9-8(11-10-6)14-5(2)7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 215.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 83478147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).