2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C9H14N4O3S — CID 54883538

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3S/c14-9(10-4-8-11-6-12-13-8)3-7-1-2-17(15,16)5-7/h6-7H,1-5H2,(H,10,14)(H,11,12,13)
InChIKeyNJRUOFITXTVLDM-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.75
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 54883538) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID54883538
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3S/c14-9(10-4-8-11-6-12-13-8)3-7-1-2-17(15,16)5-7/h6-7H,1-5H2,(H,10,14)(H,11,12,13)
InChIKeyNJRUOFITXTVLDM-UHFFFAOYSA-N
XLogP-0.75
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)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-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 54883538) is 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is O=C(CC1CCS(=O)(=O)C1)NCc1ncn[nH]1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is NJRUOFITXTVLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c14-9(10-4-8-11-6-12-13-8)3-7-1-2-17(15,16)5-7/h6-7H,1-5H2,(H,10,14)(H,11,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 258.30 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 54883538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).