N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

C19H15N5O — CID 76858246

IUPACN-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-n2cncn2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H15N5O/c20-11-17(19(25)22-12-16-4-2-1-3-5-16)10-15-6-8-18(9-7-15)24-14-21-13-23-24/h1-10,13-14H,12H2,(H,22,25)
InChIKeyFGUIYTDOKHQVTG-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.49
Rot. Bonds5

About N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide (PubChem CID 76858246) has the molecular formula C19H15N5O and a molecular weight of 329.36 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
PubChem CID76858246
Molecular FormulaC19H15N5O
Molecular Weight329.36 g/mol
Exact Mass329.13
IUPAC NameN-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-n2cncn2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H15N5O/c20-11-17(19(25)22-12-16-4-2-1-3-5-16)10-15-6-8-18(9-7-15)24-14-21-13-23-24/h1-10,13-14H,12H2,(H,22,25)
InChIKeyFGUIYTDOKHQVTG-UHFFFAOYSA-N
XLogP2.49
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(2-methylphenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 52555357
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 52555364
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
CID 134040824
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 72685386
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979583

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide (CID 76858246) is N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is N#CC(=Cc1ccc(-n2cncn2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is FGUIYTDOKHQVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O/c20-11-17(19(25)22-12-16-4-2-1-3-5-16)10-15-6-8-18(9-7-15)24-14-21-13-23-24/h1-10,13-14H,12H2,(H,22,25).
What are the key properties of N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 329.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 76858246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).