2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

C8H13N5O3S — CID 54901519

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESNc1ncn(CC(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H13N5O3S/c9-8-10-5-13(12-8)3-7(14)11-6-1-2-17(15,16)4-6/h5-6H,1-4H2,(H2,9,12)(H,11,14)
InChIKeyCBJICPCFWYASMH-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.84
Rot. Bonds3

About 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 54901519) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID54901519
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESNc1ncn(CC(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H13N5O3S/c9-8-10-5-13(12-8)3-7(14)11-6-1-2-17(15,16)4-6/h5-6H,1-4H2,(H2,9,12)(H,11,14)
InChIKeyCBJICPCFWYASMH-UHFFFAOYSA-N
XLogP-1.84
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide 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-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 54901519) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is Nc1ncn(CC(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is CBJICPCFWYASMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c9-8-10-5-13(12-8)3-7(14)11-6-1-2-17(15,16)4-6/h5-6H,1-4H2,(H2,9,12)(H,11,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 259.29 g/mol, XLogP of -1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 54901519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).