4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C9H13N3O3S — CID 62883531

IUPAC4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H13N3O3S/c13-7(14)2-1-5-16-9-11-10-8(15)12(9)6-3-4-6/h6H,1-5H2,(H,10,15)(H,13,14)
InChIKeySTWWHRWNMHBKQY-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.86
Rot. Bonds6

About 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 62883531) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID62883531
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H13N3O3S/c13-7(14)2-1-5-16-9-11-10-8(15)12(9)6-3-4-6/h6H,1-5H2,(H,10,15)(H,13,14)
InChIKeySTWWHRWNMHBKQY-UHFFFAOYSA-N
XLogP0.86
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
CID 55180142
4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63097925
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
CID 63099667
4,4,4-trifluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63099841
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid
CID 79356691
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80997057
methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 9346274
4-cyclopropyl-3-[(3R)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9346289
4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9346293
methyl (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 9346468
methyl (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 9346469
ethyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 16365309

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 62883531) is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is O=C(O)CCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is STWWHRWNMHBKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-7(14)2-1-5-16-9-11-10-8(15)12(9)6-3-4-6/h6H,1-5H2,(H,10,15)(H,13,14).
What are the key properties of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 62883531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).