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

C10H18N4O2S — CID 63033270

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1n[nH]c(C)n1)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-3-5-11-8(9(15)16)4-6-17-10-12-7(2)13-14-10/h8,11H,3-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyDZOKVZNLBXWAQC-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.05
Rot. Bonds8

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

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid (PubChem CID 63033270) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
PubChem CID63033270
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1n[nH]c(C)n1)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-3-5-11-8(9(15)16)4-6-17-10-12-7(2)13-14-10/h8,11H,3-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyDZOKVZNLBXWAQC-UHFFFAOYSA-N
XLogP1.05
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)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 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid (CID 63033270) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid is CCCNC(CCSc1n[nH]c(C)n1)C(=O)O.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
The InChIKey is DZOKVZNLBXWAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-3-5-11-8(9(15)16)4-6-17-10-12-7(2)13-14-10/h8,11H,3-6H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid has a molecular weight of 258.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid is sourced from PubChem (CID 63033270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).