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

C16H12N4O — CID 6475811

IUPAC(E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)n2nnc3ccccc32)cc1
InChIInChI=1S/C16H12N4O/c1-21-14-8-6-12(7-9-14)10-13(11-17)20-16-5-3-2-4-15(16)18-19-20/h2-10H,1H3/b13-10+
InChIKeyUKNNJDYULCSRFW-JLHYYAGUSA-N
MW276.30 g/mol
LogP2.96
Rot. Bonds3

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

(E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 6475811) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID6475811
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)n2nnc3ccccc32)cc1
InChIInChI=1S/C16H12N4O/c1-21-14-8-6-12(7-9-14)10-13(11-17)20-16-5-3-2-4-15(16)18-19-20/h2-10H,1H3/b13-10+
InChIKeyUKNNJDYULCSRFW-JLHYYAGUSA-N
XLogP2.96
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 6475811) is (E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)n2nnc3ccccc32)cc1.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is UKNNJDYULCSRFW-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H12N4O/c1-21-14-8-6-12(7-9-14)10-13(11-17)20-16-5-3-2-4-15(16)18-19-20/h2-10H,1H3/b13-10+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 276.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6475811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).