4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile

C14H12F3N3S — CID 60982634

IUPAC4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCCc1ncc(CNc2ccc(C#N)cc2C(F)(F)F)s1
InChIInChI=1S/C14H12F3N3S/c1-2-13-20-8-10(21-13)7-19-12-4-3-9(6-18)5-11(12)14(15,16)17/h3-5,8,19H,2,7H2,1H3
InChIKeyNCVNVXVZNNGOQY-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.21
Rot. Bonds4

About 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 60982634) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID60982634
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCCc1ncc(CNc2ccc(C#N)cc2C(F)(F)F)s1
InChIInChI=1S/C14H12F3N3S/c1-2-13-20-8-10(21-13)7-19-12-4-3-9(6-18)5-11(12)14(15,16)17/h3-5,8,19H,2,7H2,1H3
InChIKeyNCVNVXVZNNGOQY-UHFFFAOYSA-N
XLogP4.21
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)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 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 60982634) is 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile is CCc1ncc(CNc2ccc(C#N)cc2C(F)(F)F)s1.
What is the InChIKey of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is NCVNVXVZNNGOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-2-13-20-8-10(21-13)7-19-12-4-3-9(6-18)5-11(12)14(15,16)17/h3-5,8,19H,2,7H2,1H3.
What are the key properties of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 311.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 60982634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).