(E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile

C22H16N4 — CID 6477944

IUPAC(E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile
SMILESN#C/C(=C\C(c1ccccc1)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C22H16N4/c23-16-19(26-22-14-8-7-13-21(22)24-25-26)15-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15,20H/b19-15+
InChIKeySXXHDSHYOOTFAC-XDJHFCHBSA-N
MW336.40 g/mol
LogP4.63
Rot. Bonds4

About (E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile

(E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile (PubChem CID 6477944) has the molecular formula C22H16N4 and a molecular weight of 336.40 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile
PubChem CID6477944
Molecular FormulaC22H16N4
Molecular Weight336.40 g/mol
Exact Mass336.14
IUPAC Name(E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile
SMILESN#C/C(=C\C(c1ccccc1)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C22H16N4/c23-16-19(26-22-14-8-7-13-21(22)24-25-26)15-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15,20H/b19-15+
InChIKeySXXHDSHYOOTFAC-XDJHFCHBSA-N
XLogP4.63
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2-amino-5-(1-benzotriazolyl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
CID 3769831
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
1-(Naphthalen-1-ylmethyl)-1H-1,2,3-benzotriazole
CID 775930
2-(Benzotriazol-1-yl)-3-(4-methylphenyl)-acrylonitrile
CID 5932306
(E)-2-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 6474807

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile (CID 6477944) is (E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile is N#C/C(=C\C(c1ccccc1)c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile?
The InChIKey is SXXHDSHYOOTFAC-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H16N4/c23-16-19(26-22-14-8-7-13-21(22)24-25-26)15-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15,20H/b19-15+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-4,4-diphenylbut-2-enenitrile has a molecular weight of 336.40 g/mol, XLogP of 4.63, 4 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)-4,4-diphenylbut-2-enenitrile is sourced from PubChem (CID 6477944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).