3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide

C26H20ClN5O — CID 142735799

IUPAC3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1ccc(-c2cn(CCC(=O)Nc3ccccc3)nn2)cc1
InChIInChI=1S/C26H20ClN5O/c27-23-12-6-19(7-13-23)16-22(17-28)20-8-10-21(11-9-20)25-18-32(31-30-25)15-14-26(33)29-24-4-2-1-3-5-24/h1-13,16,18H,14-15H2,(H,29,33)/b22-16+
InChIKeyDKRKZNJLODAKDN-CJLVFECKSA-N
MW453.93 g/mol
LogP5.69
Rot. Bonds7

About 3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide

3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide (PubChem CID 142735799) has the molecular formula C26H20ClN5O and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide
PubChem CID142735799
Molecular FormulaC26H20ClN5O
Molecular Weight453.93 g/mol
Exact Mass453.14
IUPAC Name3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1ccc(-c2cn(CCC(=O)Nc3ccccc3)nn2)cc1
InChIInChI=1S/C26H20ClN5O/c27-23-12-6-19(7-13-23)16-22(17-28)20-8-10-21(11-9-20)25-18-32(31-30-25)15-14-26(33)29-24-4-2-1-3-5-24/h1-13,16,18H,14-15H2,(H,29,33)/b22-16+
InChIKeyDKRKZNJLODAKDN-CJLVFECKSA-N
XLogP5.69
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.69
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)-1-cyano-2-(4-methylphenyl)ethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide
CID 142735796
2-[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]-N-phenylacetamide
CID 21375367
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide
CID 142735809
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
2-[2-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 1290810
2-[2-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 1290809
2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 21375424
2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
N-phenyl-3-(3-phenylpyrazol-1-yl)propanamide
CID 155548249

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide?
The IUPAC name of 3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide (CID 142735799) is 3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide is N#C/C(=C\c1ccc(Cl)cc1)c1ccc(-c2cn(CCC(=O)Nc3ccccc3)nn2)cc1.
What is the InChIKey of 3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide?
The InChIKey is DKRKZNJLODAKDN-CJLVFECKSA-N. The full InChI is InChI=1S/C26H20ClN5O/c27-23-12-6-19(7-13-23)16-22(17-28)20-8-10-21(11-9-20)25-18-32(31-30-25)15-14-26(33)29-24-4-2-1-3-5-24/h1-13,16,18H,14-15H2,(H,29,33)/b22-16+.
What are the key properties of 3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide?
3-[4-[4-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide has a molecular weight of 453.93 g/mol, XLogP of 5.69, 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)-2-(4-chlorophenyl)-1-cyanoethenyl]phenyl]triazol-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 142735799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).