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

C9H16N4O3S — CID 55144754

IUPAC2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(SCCC(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C9H16N4O3S/c1-2-4-13-8(16)11-12-9(13)17-5-3-6(10)7(14)15/h6H,2-5,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyBWNJPLUEZUYLOE-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.12
Rot. Bonds7

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

2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 55144754) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID55144754
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Name2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(SCCC(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C9H16N4O3S/c1-2-4-13-8(16)11-12-9(13)17-5-3-6(10)7(14)15/h6H,2-5,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyBWNJPLUEZUYLOE-UHFFFAOYSA-N
XLogP-0.12
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 55144754) is 2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCCn1c(SCCC(N)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is BWNJPLUEZUYLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-2-4-13-8(16)11-12-9(13)17-5-3-6(10)7(14)15/h6H,2-5,10H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 260.32 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 55144754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).