2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H23N5O2S — CID 64571786

IUPAC2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCCN1CCCn1c(N)nnc1SCC(=O)O
InChIInChI=1S/C13H23N5O2S/c1-10-5-2-3-6-17(10)7-4-8-18-12(14)15-16-13(18)21-9-11(19)20/h10H,2-9H2,1H3,(H2,14,15)(H,19,20)
InChIKeyZMENSLAMWCOZIP-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.30
Rot. Bonds7

About 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64571786) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64571786
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCCN1CCCn1c(N)nnc1SCC(=O)O
InChIInChI=1S/C13H23N5O2S/c1-10-5-2-3-6-17(10)7-4-8-18-12(14)15-16-13(18)21-9-11(19)20/h10H,2-9H2,1H3,(H2,14,15)(H,19,20)
InChIKeyZMENSLAMWCOZIP-UHFFFAOYSA-N
XLogP1.30
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 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-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64571786) is 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCCN1CCCn1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZMENSLAMWCOZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-10-5-2-3-6-17(10)7-4-8-18-12(14)15-16-13(18)21-9-11(19)20/h10H,2-9H2,1H3,(H2,14,15)(H,19,20).
What are the key properties of 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 313.43 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64571786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).