N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine

C22H18N4 — CID 3524609

IUPACN-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(-n2nc3ccc(/N=C/C=Cc4ccccc4)cc3n2)cc1
InChIInChI=1S/C22H18N4/c1-17-9-12-20(13-10-17)26-24-21-14-11-19(16-22(21)25-26)23-15-5-8-18-6-3-2-4-7-18/h2-16H,1H3/b8-5?,23-15+
InChIKeyUVNJPGUGMPKZCU-OFQNWLRXSA-N
MW338.41 g/mol
LogP5.14
Rot. Bonds4

About N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine

N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine (PubChem CID 3524609) has the molecular formula C22H18N4 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine
PubChem CID3524609
Molecular FormulaC22H18N4
Molecular Weight338.41 g/mol
Exact Mass338.15
IUPAC NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(-n2nc3ccc(/N=C/C=Cc4ccccc4)cc3n2)cc1
InChIInChI=1S/C22H18N4/c1-17-9-12-20(13-10-17)26-24-21-14-11-19(16-22(21)25-26)23-15-5-8-18-6-3-2-4-7-18/h2-16H,1H3/b8-5?,23-15+
InChIKeyUVNJPGUGMPKZCU-OFQNWLRXSA-N
XLogP5.14
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine?
The IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine (CID 3524609) is N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine.
What is the SMILES notation for N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine?
The canonical SMILES for N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine is Cc1ccc(-n2nc3ccc(/N=C/C=Cc4ccccc4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine?
The InChIKey is UVNJPGUGMPKZCU-OFQNWLRXSA-N. The full InChI is InChI=1S/C22H18N4/c1-17-9-12-20(13-10-17)26-24-21-14-11-19(16-22(21)25-26)23-15-5-8-18-6-3-2-4-7-18/h2-16H,1H3/b8-5?,23-15+.
What are the key properties of N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine?
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine has a molecular weight of 338.41 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 3524609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).