3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide

C27H23N5O — CID 142735796

IUPAC3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide
SMILESCc1ccc(/C=C(\C#N)c2ccc(-c3cn(CCC(=O)Nc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C27H23N5O/c1-20-7-9-21(10-8-20)17-24(18-28)22-11-13-23(14-12-22)26-19-32(31-30-26)16-15-27(33)29-25-5-3-2-4-6-25/h2-14,17,19H,15-16H2,1H3,(H,29,33)/b24-17+
InChIKeyXTROFHMGQBSEDR-JJIBRWJFSA-N
MW433.52 g/mol
LogP5.35
Rot. Bonds7

About 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide

3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide (PubChem CID 142735796) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide
PubChem CID142735796
Molecular FormulaC27H23N5O
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC Name3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide
SMILESCc1ccc(/C=C(\C#N)c2ccc(-c3cn(CCC(=O)Nc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C27H23N5O/c1-20-7-9-21(10-8-20)17-24(18-28)22-11-13-23(14-12-22)26-19-32(31-30-26)16-15-27(33)29-25-5-3-2-4-6-25/h2-14,17,19H,15-16H2,1H3,(H,29,33)/b24-17+
InChIKeyXTROFHMGQBSEDR-JJIBRWJFSA-N
XLogP5.35
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide
CID 142735799
2-[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]-N-phenylacetamide
CID 21375367
2-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 21375431
2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556
2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide
CID 142735809
2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 138373950
N-(4-methylphenyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 91061296
N-(4-methylphenyl)-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055234
4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933
N-phenyl-3-(3-phenylpyrazol-1-yl)propanamide
CID 155548249

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide?
The IUPAC name of 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide (CID 142735796) is 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide is Cc1ccc(/C=C(\C#N)c2ccc(-c3cn(CCC(=O)Nc4ccccc4)nn3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide?
The InChIKey is XTROFHMGQBSEDR-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H23N5O/c1-20-7-9-21(10-8-20)17-24(18-28)22-11-13-23(14-12-22)26-19-32(31-30-26)16-15-27(33)29-25-5-3-2-4-6-25/h2-14,17,19H,15-16H2,1H3,(H,29,33)/b24-17+.
What are the key properties of 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide?
3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide has a molecular weight of 433.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 142735796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).