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

C9H13N3O3S — CID 60666844

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-2-6(7(13)14)16-9-11-10-8(15)12(9)5-3-4-5/h5-6H,2-4H2,1H3,(H,10,15)(H,13,14)
InChIKeyHMUPAJKQCJPHCD-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.86
Rot. Bonds5

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

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 60666844) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID60666844
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-2-6(7(13)14)16-9-11-10-8(15)12(9)5-3-4-5/h5-6H,2-4H2,1H3,(H,10,15)(H,13,14)
InChIKeyHMUPAJKQCJPHCD-UHFFFAOYSA-N
XLogP0.86
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 60666844) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCC(Sc1n[nH]c(=O)n1C1CC1)C(=O)O.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is HMUPAJKQCJPHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-6(7(13)14)16-9-11-10-8(15)12(9)5-3-4-5/h5-6H,2-4H2,1H3,(H,10,15)(H,13,14).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-[(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, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 60666844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).