1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole

C22H17N3 — CID 3851457

IUPAC1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole
SMILESC(=Cc1ccccc1)C=C(c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C22H17N3/c1-3-10-18(11-4-1)12-9-17-21(19-13-5-2-6-14-19)25-22-16-8-7-15-20(22)23-24-25/h1-17H
InChIKeySFZNZAWCMKVRIF-UHFFFAOYSA-N
MW323.40 g/mol
LogP5.03
Rot. Bonds4

About 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole

1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole (PubChem CID 3851457) has the molecular formula C22H17N3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole.

Molecular Properties

Compound Name1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole
PubChem CID3851457
Molecular FormulaC22H17N3
Molecular Weight323.40 g/mol
Exact Mass323.14
IUPAC Name1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole
SMILESC(=Cc1ccccc1)C=C(c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C22H17N3/c1-3-10-18(11-4-1)12-9-17-21(19-13-5-2-6-14-19)25-22-16-8-7-15-20(22)23-24-25/h1-17H
InChIKeySFZNZAWCMKVRIF-UHFFFAOYSA-N
XLogP5.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-3,3-difluoro-1-phenylprop-1-enyl]benzotriazole
CID 156786178
(Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 11118377
benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione
CID 102134800
1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 3786029
(Z)-2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenylethenamine
CID 10449065
1-[(E)-1-(2-propan-2-ylphenyl)prop-1-enyl]benzotriazole
CID 154939480
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
(E)-3-(benzotriazol-1-yl)-1,5-diphenylpent-4-en-1-one
CID 53391597
2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide
CID 3746458
1-(4,4-diphenylbuta-1,3-dienyl)-4-(4-phenylbuta-1,3-dienyl)benzene
CID 173138979
(Z)-2-(benzotriazol-1-yl)-1-phenyl-2-pyridin-2-ylethenol
CID 135717547

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole?
The IUPAC name of 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole (CID 3851457) is 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole.
What is the SMILES notation for 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole?
The canonical SMILES for 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole is C(=Cc1ccccc1)C=C(c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole?
The InChIKey is SFZNZAWCMKVRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3/c1-3-10-18(11-4-1)12-9-17-21(19-13-5-2-6-14-19)25-22-16-8-7-15-20(22)23-24-25/h1-17H.
What are the key properties of 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole?
1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole has a molecular weight of 323.40 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole is sourced from PubChem (CID 3851457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).