2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine

C9H14N4O2S — CID 123802335

IUPAC2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1ncnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O2S/c1-7(4-10)9-11-6-12-13(9)8-2-3-16(14,15)5-8/h4,6-8,10H,2-3,5H2,1H3/b10-4+
InChIKeyVBGTYDWGHNLGHZ-ONNFQVAWSA-N
MW242.30 g/mol
LogP0.39
Rot. Bonds3

About 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine

2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine (PubChem CID 123802335) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine
PubChem CID123802335
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1ncnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O2S/c1-7(4-10)9-11-6-12-13(9)8-2-3-16(14,15)5-8/h4,6-8,10H,2-3,5H2,1H3/b10-4+
InChIKeyVBGTYDWGHNLGHZ-ONNFQVAWSA-N
XLogP0.39
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine 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

3-Tert-butyl-1-(3-propan-2-ylsulfonylpropyl)-1,2,4-triazole
CID 132346498
3-(5-Propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 58203821
1-(2-Ethylsulfonylpropyl)-3-methyl-1,2,4-triazole
CID 68224857
3-Methyl-1-(2-propylsulfonylethyl)-1,2,4-triazole
CID 68301467
3-(5-Methyl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 68393108
Ethane;3-(5-methyl-1,2,4-triazol-1-yl)thiolane 1-oxide
CID 144160131
3-(5-Methyl-1,2,4-triazol-1-yl)thiolane 1-oxide
CID 144160132
3-(Methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole
CID 176773657
1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
CID 55108278
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61004332
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62119355
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62564745

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine?
The IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine (CID 123802335) is 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine.
What is the SMILES notation for 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine?
The canonical SMILES for 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine is [H]/N=C/C(C)c1ncnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine?
The InChIKey is VBGTYDWGHNLGHZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-7(4-10)9-11-6-12-13(9)8-2-3-16(14,15)5-8/h4,6-8,10H,2-3,5H2,1H3/b10-4+.
What are the key properties of 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine?
2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine has a molecular weight of 242.30 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine is sourced from PubChem (CID 123802335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).