2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide

C21H16N4O — CID 3746458

IUPAC2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide
SMILESO=C(Nc1ccccc1)C(=Cc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C21H16N4O/c26-21(22-17-11-5-2-6-12-17)20(15-16-9-3-1-4-10-16)25-19-14-8-7-13-18(19)23-24-25/h1-15H,(H,22,26)
InChIKeyBJMSITABPHLNOA-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.07
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide

2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide (PubChem CID 3746458) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide
PubChem CID3746458
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide
SMILESO=C(Nc1ccccc1)C(=Cc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C21H16N4O/c26-21(22-17-11-5-2-6-12-17)20(15-16-9-3-1-4-10-16)25-19-14-8-7-13-18(19)23-24-25/h1-15H,(H,22,26)
InChIKeyBJMSITABPHLNOA-UHFFFAOYSA-N
XLogP4.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 3786029
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
N-[2-(benzotriazole-1-carbonyl)phenyl]acetamide
CID 3356312
methyl (E)-3-(benzotriazol-1-yl)but-2-enoate
CID 121219039
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
CID 40567507
1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole
CID 3851457
1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
(Z)-N-(4-anilinophenyl)-2-chloro-3-phenylprop-2-enamide
CID 909593
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 848903
N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 4796162

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide (CID 3746458) is 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide is O=C(Nc1ccccc1)C(=Cc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide?
The InChIKey is BJMSITABPHLNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c26-21(22-17-11-5-2-6-12-17)20(15-16-9-3-1-4-10-16)25-19-14-8-7-13-18(19)23-24-25/h1-15H,(H,22,26).
What are the key properties of 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide?
2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide has a molecular weight of 340.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide is sourced from PubChem (CID 3746458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).