(E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile

C15H10N4 — CID 6474526

IUPAC(E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)n1nc2ccccc2n1
InChIInChI=1S/C15H10N4/c16-11-13(10-12-6-2-1-3-7-12)19-17-14-8-4-5-9-15(14)18-19/h1-10H/b13-10+
InChIKeyMDCQUUSIIPVQQT-JLHYYAGUSA-N
MW246.27 g/mol
LogP2.95
Rot. Bonds2

About (E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile

(E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile (PubChem CID 6474526) has the molecular formula C15H10N4 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile
PubChem CID6474526
Molecular FormulaC15H10N4
Molecular Weight246.27 g/mol
Exact Mass246.09
IUPAC Name(E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)n1nc2ccccc2n1
InChIInChI=1S/C15H10N4/c16-11-13(10-12-6-2-1-3-7-12)19-17-14-8-4-5-9-15(14)18-19/h1-10H/b13-10+
InChIKeyMDCQUUSIIPVQQT-JLHYYAGUSA-N
XLogP2.95
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.95
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-2-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile (CID 6474526) is (E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile is N#C/C(=C\c1ccccc1)n1nc2ccccc2n1.
What is the InChIKey of (E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile?
The InChIKey is MDCQUUSIIPVQQT-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H10N4/c16-11-13(10-12-6-2-1-3-7-12)19-17-14-8-4-5-9-15(14)18-19/h1-10H/b13-10+.
What are the key properties of (E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile?
(E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile has a molecular weight of 246.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-2-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 6474526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).