N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide

C21H22N4O — CID 91944345

IUPACN-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide
SMILESCC(=CC(=O)NCCc1nnc(-c2ccccc2)n1C)c1ccccc1
InChIInChI=1S/C21H22N4O/c1-16(17-9-5-3-6-10-17)15-20(26)22-14-13-19-23-24-21(25(19)2)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,22,26)
InChIKeyXHDYLTNIVIWJDO-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.24
Rot. Bonds6

About N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide

N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide (PubChem CID 91944345) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound NameN-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide
PubChem CID91944345
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide
SMILESCC(=CC(=O)NCCc1nnc(-c2ccccc2)n1C)c1ccccc1
InChIInChI=1S/C21H22N4O/c1-16(17-9-5-3-6-10-17)15-20(26)22-14-13-19-23-24-21(25(19)2)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,22,26)
InChIKeyXHDYLTNIVIWJDO-UHFFFAOYSA-N
XLogP3.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.24
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

N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146126691
2,3-difluoro-N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146126693
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 126796102
5-methyl-2-(3-methylphenyl)-N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-4-carboxamide
CID 167833427
N-[2-(4-fluorophenyl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 154775706
(E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide
CID 98520243
(E)-3-phenyl-N-prop-2-enylbut-2-enamide
CID 6435359
(2R)-2-acetamido-3-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 138009138
tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 75478447
N-[2-[[(E)-3-(4-methoxyphenyl)but-2-enoyl]amino]ethyl]benzamide
CID 110309408
(E)-N-[(2-fluorophenyl)methyl]-3-phenylbut-2-enamide
CID 110297035
(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide
CID 110303053

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide?
The IUPAC name of N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide (CID 91944345) is N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide.
What is the SMILES notation for N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide?
The canonical SMILES for N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide is CC(=CC(=O)NCCc1nnc(-c2ccccc2)n1C)c1ccccc1.
What is the InChIKey of N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide?
The InChIKey is XHDYLTNIVIWJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16(17-9-5-3-6-10-17)15-20(26)22-14-13-19-23-24-21(25(19)2)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide?
N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide has a molecular weight of 346.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 91944345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).