(E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile

C16H8F3N5O2 — CID 56678532

IUPAC(E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)n1nnc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H8F3N5O2/c17-16(18,19)11-4-5-15-14(8-11)21-22-23(15)13(9-20)7-10-2-1-3-12(6-10)24(25)26/h1-8H/b13-7+
InChIKeyWEZPNWUSWRQIAL-NTUHNPAUSA-N
MW359.27 g/mol
LogP3.88
Rot. Bonds3

About (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile

(E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile (PubChem CID 56678532) has the molecular formula C16H8F3N5O2 and a molecular weight of 359.27 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile
PubChem CID56678532
Molecular FormulaC16H8F3N5O2
Molecular Weight359.27 g/mol
Exact Mass359.06
IUPAC Name(E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)n1nnc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H8F3N5O2/c17-16(18,19)11-4-5-15-14(8-11)21-22-23(15)13(9-20)7-10-2-1-3-12(6-10)24(25)26/h1-8H/b13-7+
InChIKeyWEZPNWUSWRQIAL-NTUHNPAUSA-N
XLogP3.88
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]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-Phenylbenzotriazole-5-carbonitrile
CID 902631
2-(Benzotriazol-1-yl)-3-(4-methylphenyl)-acrylonitrile
CID 5932306
(E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 6474528
(E)-2-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6474822
(E)-2-(5,6-dimethylbenzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 10358568
(E)-2-(5,6-difluorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 155817098
1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,3-benzotriazole
CID 745021
(2E)-1-(1H-1,2,3-Benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 5287055
4-(1-Benzotriazolyl)-3,5-dinitrobenzonitrile
CID 1827281
2-(Benzotriazol-1-yl)-3-phenylacrylonitrile
CID 5914740
N,N-dimethyl-4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]aniline
CID 44423913
1-(Benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-yn-1-one
CID 145957661

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile (CID 56678532) is (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile is N#C/C(=C\c1cccc([N+](=O)[O-])c1)n1nnc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile?
The InChIKey is WEZPNWUSWRQIAL-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H8F3N5O2/c17-16(18,19)11-4-5-15-14(8-11)21-22-23(15)13(9-20)7-10-2-1-3-12(6-10)24(25)26/h1-8H/b13-7+.
What are the key properties of (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile?
(E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile has a molecular weight of 359.27 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile is sourced from PubChem (CID 56678532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).