(E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile

C21H14N4 — CID 6475355

IUPAC(E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C21H14N4/c22-15-19(25-21-9-5-4-8-20(21)23-24-25)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H/b19-14+
InChIKeyZBVLSJAMMXWSET-XMHGGMMESA-N
MW322.37 g/mol
LogP4.62
Rot. Bonds3

About (E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile

(E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile (PubChem CID 6475355) has the molecular formula C21H14N4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile
PubChem CID6475355
Molecular FormulaC21H14N4
Molecular Weight322.37 g/mol
Exact Mass322.12
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C21H14N4/c22-15-19(25-21-9-5-4-8-20(21)23-24-25)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H/b19-14+
InChIKeyZBVLSJAMMXWSET-XMHGGMMESA-N
XLogP4.62
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile (CID 6475355) is (E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccccc2)cc1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile?
The InChIKey is ZBVLSJAMMXWSET-XMHGGMMESA-N. The full InChI is InChI=1S/C21H14N4/c22-15-19(25-21-9-5-4-8-20(21)23-24-25)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H/b19-14+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile has a molecular weight of 322.37 g/mol, XLogP of 4.62, 3 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-phenylphenyl)prop-2-enenitrile is sourced from PubChem (CID 6475355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).