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

C8H12N4O2S2 — CID 103064922

IUPAC2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1C1CCSC1
InChIInChI=1S/C8H12N4O2S2/c9-7-10-11-8(16-4-6(13)14)12(7)5-1-2-15-3-5/h5H,1-4H2,(H2,9,10)(H,13,14)
InChIKeyZVDOHYKHIQXKIV-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.71
Rot. Bonds4

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

2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 103064922) has the molecular formula C8H12N4O2S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID103064922
Molecular FormulaC8H12N4O2S2
Molecular Weight260.34 g/mol
Exact Mass260.04
IUPAC Name2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1C1CCSC1
InChIInChI=1S/C8H12N4O2S2/c9-7-10-11-8(16-4-6(13)14)12(7)5-1-2-15-3-5/h5H,1-4H2,(H2,9,10)(H,13,14)
InChIKeyZVDOHYKHIQXKIV-UHFFFAOYSA-N
XLogP0.71
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-4-(thiolan-3-yl)-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

Related Compounds

2-[[5-(hydroxymethyl)-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103063653
2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107298393
2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64920712
2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573919
2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572406
2-[[5-amino-4-(2,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573271
2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 80732615
2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103063698
2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107297076
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300708
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 103064922) is 2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1C1CCSC1.
What is the InChIKey of 2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZVDOHYKHIQXKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S2/c9-7-10-11-8(16-4-6(13)14)12(7)5-1-2-15-3-5/h5H,1-4H2,(H2,9,10)(H,13,14).
What are the key properties of 2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 260.34 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103064922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).