2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile

C13H11F3N4OS — CID 51029920

IUPAC2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile
SMILESCc1cc(C)c(S(=O)CC#N)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4OS/c1-8-5-9(2)11(22(21)4-3-17)6-10(8)20-7-18-12(19-20)13(14,15)16/h5-7H,4H2,1-2H3
InChIKeyOWMBNKQWAWUVKN-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.53
Rot. Bonds3

About 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile

2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile (PubChem CID 51029920) has the molecular formula C13H11F3N4OS and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile.

Molecular Properties

Compound Name2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile
PubChem CID51029920
Molecular FormulaC13H11F3N4OS
Molecular Weight328.32 g/mol
Exact Mass328.06
IUPAC Name2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile
SMILESCc1cc(C)c(S(=O)CC#N)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4OS/c1-8-5-9(2)11(22(21)4-3-17)6-10(8)20-7-18-12(19-20)13(14,15)16/h5-7H,4H2,1-2H3
InChIKeyOWMBNKQWAWUVKN-UHFFFAOYSA-N
XLogP2.53
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile 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-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile?
The IUPAC name of 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile (CID 51029920) is 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile.
What is the SMILES notation for 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile?
The canonical SMILES for 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile is Cc1cc(C)c(S(=O)CC#N)cc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile?
The InChIKey is OWMBNKQWAWUVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS/c1-8-5-9(2)11(22(21)4-3-17)6-10(8)20-7-18-12(19-20)13(14,15)16/h5-7H,4H2,1-2H3.
What are the key properties of 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile?
2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile has a molecular weight of 328.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile is sourced from PubChem (CID 51029920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).