(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C16H9F3N4 — CID 6474819

IUPAC(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(C(F)(F)F)cc1)n1nnc2ccccc21
InChIInChI=1S/C16H9F3N4/c17-16(18,19)12-7-5-11(6-8-12)9-13(10-20)23-15-4-2-1-3-14(15)21-22-23/h1-9H/b13-9+
InChIKeyADOPZXGUZYIYDL-UKTHLTGXSA-N
MW314.27 g/mol
LogP3.97
Rot. Bonds2

About (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 6474819) has the molecular formula C16H9F3N4 and a molecular weight of 314.27 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID6474819
Molecular FormulaC16H9F3N4
Molecular Weight314.27 g/mol
Exact Mass314.08
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(C(F)(F)F)cc1)n1nnc2ccccc21
InChIInChI=1S/C16H9F3N4/c17-16(18,19)12-7-5-11(6-8-12)9-13(10-20)23-15-4-2-1-3-14(15)21-22-23/h1-9H/b13-9+
InChIKeyADOPZXGUZYIYDL-UKTHLTGXSA-N
XLogP3.97
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile 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

1-Benzyl-1H-benzotriazole
CID 521212
1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
1-[(4-Fluorophenyl)methyl]benzotriazole
CID 733622
1-(3-Phenyl-2-propyn-1-yl)-1H-benzotriazole
CID 609250
1-Phenylbenzotriazole-5-carbonitrile
CID 902631
({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2,5-diphenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid
CID 23646522
1-[(4-Phenylphenyl)methyl]benzotriazole
CID 7504549
1-[[4-[2-Fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
CID 155525998
1-[[4-(2,4-Difluorophenyl)phenyl]methyl]benzotriazole
CID 155549028
2-(Benzotriazol-1-yl)-3-(4-methylphenyl)-acrylonitrile
CID 5932306
(E)-2-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 6474807
(E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile
CID 6474820

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 6474819) is (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(C(F)(F)F)cc1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is ADOPZXGUZYIYDL-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H9F3N4/c17-16(18,19)12-7-5-11(6-8-12)9-13(10-20)23-15-4-2-1-3-14(15)21-22-23/h1-9H/b13-9+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 314.27 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 6474819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).