4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile

C18H14N4O — CID 46890310

IUPAC4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H14N4O/c19-12-14-6-8-16(9-7-14)22-17(13-20-21-22)10-11-18(23)15-4-2-1-3-5-15/h1-9,13H,10-11H2
InChIKeyXGOQTPHXPALABI-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.95
Rot. Bonds5

About 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile

4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile (PubChem CID 46890310) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile
PubChem CID46890310
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H14N4O/c19-12-14-6-8-16(9-7-14)22-17(13-20-21-22)10-11-18(23)15-4-2-1-3-5-15/h1-9,13H,10-11H2
InChIKeyXGOQTPHXPALABI-UHFFFAOYSA-N
XLogP2.95
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone
CID 2307365
1-phenyl-3-(1-m-tolyl-1H-tetrazol-5-yl)propan-1-one
CID 46890278
(2-Methylphenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681516
(2-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681680
(3-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681681
(4-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681682
(2-Aminophenyl)-(1-phenyltriazol-4-yl)methanone
CID 71681842
4-benzoyl-1-phenyl-1H-pyrazole-5-carbonitrile
CID 11630444
1-[4-(5-tert-butyl-1H-1,2,3-triazol-1-yl)phenyl]ethan-1-one
CID 747469
4-(5-tert-Butyl-[1,2,3]triazol-1-yl)-benzaldehyde
CID 781397
3-benzoyl-1-phenyl-1H-pyrazole-4-carbonitrile
CID 851569
1-phenyl-3-(1-phenyl-1H-tetrazol-5-yl)propan-1-one
CID 46890245

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile (CID 46890310) is 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile is N#Cc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile?
The InChIKey is XGOQTPHXPALABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c19-12-14-6-8-16(9-7-14)22-17(13-20-21-22)10-11-18(23)15-4-2-1-3-5-15/h1-9,13H,10-11H2.
What are the key properties of 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile?
4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile has a molecular weight of 302.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-oxo-3-phenylpropyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 46890310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).