(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile

C16H12N4 — CID 6474534

IUPAC(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)n2nc3ccccc3n2)cc1
InChIInChI=1S/C16H12N4/c1-12-6-8-13(9-7-12)10-14(11-17)20-18-15-4-2-3-5-16(15)19-20/h2-10H,1H3/b14-10+
InChIKeyHTOQMMGVLOBROD-GXDHUFHOSA-N
MW260.30 g/mol
LogP3.26
Rot. Bonds2

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

(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 6474534) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID6474534
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)n2nc3ccccc3n2)cc1
InChIInChI=1S/C16H12N4/c1-12-6-8-13(9-7-12)10-14(11-17)20-18-15-4-2-3-5-16(15)19-20/h2-10H,1H3/b14-10+
InChIKeyHTOQMMGVLOBROD-GXDHUFHOSA-N
XLogP3.26
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.26
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-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile (CID 6474534) is (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)n2nc3ccccc3n2)cc1.
What is the InChIKey of (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is HTOQMMGVLOBROD-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H12N4/c1-12-6-8-13(9-7-12)10-14(11-17)20-18-15-4-2-3-5-16(15)19-20/h2-10H,1H3/b14-10+.
What are the key properties of (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile?
(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 260.30 g/mol, XLogP of 3.26, 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-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 6474534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).