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

C10H16N4O3S — CID 55144173

IUPAC2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCn1c(SCCC(NC2CC2)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H16N4O3S/c1-14-9(17)12-13-10(14)18-5-4-7(8(15)16)11-6-2-3-6/h6-7,11H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyDPNDUMPYQYUJQZ-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.20
Rot. Bonds7

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

2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 55144173) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID55144173
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCn1c(SCCC(NC2CC2)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H16N4O3S/c1-14-9(17)12-13-10(14)18-5-4-7(8(15)16)11-6-2-3-6/h6-7,11H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyDPNDUMPYQYUJQZ-UHFFFAOYSA-N
XLogP-0.20
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 55144173) is 2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is Cn1c(SCCC(NC2CC2)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is DPNDUMPYQYUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-14-9(17)12-13-10(14)18-5-4-7(8(15)16)11-6-2-3-6/h6-7,11H,2-5H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 272.33 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 55144173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).