2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C8H13N5OS — CID 7743172

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNn1cnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C8H13N5OS/c9-13-6-10-11-8(13)15-5-7(14)12-3-1-2-4-12/h6H,1-5,9H2
InChIKeyBJZNNTSKEJONIQ-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.29
Rot. Bonds3

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 7743172) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID7743172
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNn1cnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C8H13N5OS/c9-13-6-10-11-8(13)15-5-7(14)12-3-1-2-4-12/h6H,1-5,9H2
InChIKeyBJZNNTSKEJONIQ-UHFFFAOYSA-N
XLogP-0.29
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone 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-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 7743172) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Nn1cnnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BJZNNTSKEJONIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c9-13-6-10-11-8(13)15-5-7(14)12-3-1-2-4-12/h6H,1-5,9H2.
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 227.29 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7743172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).