(E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

C20H20N4O — CID 51306257

IUPAC(E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NCc2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C20H20N4O/c1-16-3-2-4-17(11-16)9-10-20(25)22-12-18-5-7-19(8-6-18)13-24-15-21-14-23-24/h2-11,14-15H,12-13H2,1H3,(H,22,25)/b10-9+
InChIKeyHVCKISPEZWRLDU-MDZDMXLPSA-N
MW332.41 g/mol
LogP2.96
Rot. Bonds6

About (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 51306257) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID51306257
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NCc2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C20H20N4O/c1-16-3-2-4-17(11-16)9-10-20(25)22-12-18-5-7-19(8-6-18)13-24-15-21-14-23-24/h2-11,14-15H,12-13H2,1H3,(H,22,25)/b10-9+
InChIKeyHVCKISPEZWRLDU-MDZDMXLPSA-N
XLogP2.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 94104778
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
2-(3,4-dimethylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132316
(E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 55708952
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132336
2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 18132456
2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide
CID 18132304
2-hydroxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18132348
(E)-3-(3-aminophenyl)-N-[(4-hydroxyphenyl)methyl]prop-2-enamide
CID 114332120
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111901399
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 51306257) is (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is Cc1cccc(/C=C/C(=O)NCc2ccc(Cn3cncn3)cc2)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is HVCKISPEZWRLDU-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20N4O/c1-16-3-2-4-17(11-16)9-10-20(25)22-12-18-5-7-19(8-6-18)13-24-15-21-14-23-24/h2-11,14-15H,12-13H2,1H3,(H,22,25)/b10-9+.
What are the key properties of (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 332.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 51306257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).