2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile

C11H6F3N3S — CID 60545263

IUPAC2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile
SMILESN#CCSc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C11H6F3N3S/c12-11(13,14)10-16-8-4-2-1-3-7(8)9(17-10)18-6-5-15/h1-4H,6H2
InChIKeyBPRJRBLBPQTGSW-UHFFFAOYSA-N
MW269.25 g/mol
LogP3.26
Rot. Bonds2

About 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile

2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile (PubChem CID 60545263) has the molecular formula C11H6F3N3S and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile
PubChem CID60545263
Molecular FormulaC11H6F3N3S
Molecular Weight269.25 g/mol
Exact Mass269.02
IUPAC Name2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile
SMILESN#CCSc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C11H6F3N3S/c12-11(13,14)10-16-8-4-2-1-3-7(8)9(17-10)18-6-5-15/h1-4H,6H2
InChIKeyBPRJRBLBPQTGSW-UHFFFAOYSA-N
XLogP3.26
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile 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-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile?
The IUPAC name of 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile (CID 60545263) is 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile is N#CCSc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile?
The InChIKey is BPRJRBLBPQTGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3S/c12-11(13,14)10-16-8-4-2-1-3-7(8)9(17-10)18-6-5-15/h1-4H,6H2.
What are the key properties of 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile?
2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile has a molecular weight of 269.25 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile is sourced from PubChem (CID 60545263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).