2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile

C15H16N4O3S — CID 167961941

IUPAC2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile
SMILESCC1(Cn2cc(COc3ccccc3C#N)nn2)CS(=O)(=O)C1
InChIInChI=1S/C15H16N4O3S/c1-15(10-23(20,21)11-15)9-19-7-13(17-18-19)8-22-14-5-3-2-4-12(14)6-16/h2-5,7H,8-11H2,1H3
InChIKeyARJIUHZLPNBGIS-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.16
Rot. Bonds5

About 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile

2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile (PubChem CID 167961941) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile
PubChem CID167961941
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile
SMILESCC1(Cn2cc(COc3ccccc3C#N)nn2)CS(=O)(=O)C1
InChIInChI=1S/C15H16N4O3S/c1-15(10-23(20,21)11-15)9-19-7-13(17-18-19)8-22-14-5-3-2-4-12(14)6-16/h2-5,7H,8-11H2,1H3
InChIKeyARJIUHZLPNBGIS-UHFFFAOYSA-N
XLogP1.16
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile 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-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile (CID 167961941) is 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile is CC1(Cn2cc(COc3ccccc3C#N)nn2)CS(=O)(=O)C1.
What is the InChIKey of 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile?
The InChIKey is ARJIUHZLPNBGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-15(10-23(20,21)11-15)9-19-7-13(17-18-19)8-22-14-5-3-2-4-12(14)6-16/h2-5,7H,8-11H2,1H3.
What are the key properties of 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile?
2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile has a molecular weight of 332.39 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 167961941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).