(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide

C21H22N4O3 — CID 121078617

IUPAC(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-c2nn(CCNC(=O)/C=C/c3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C21H22N4O3/c1-24-20(17-9-11-18(28-2)12-10-17)23-25(21(24)27)15-14-22-19(26)13-8-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,22,26)/b13-8+
InChIKeySMLYPAPYMRSCOT-MDWZMJQESA-N
MW378.43 g/mol
LogP2.09
Rot. Bonds7

About (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 121078617) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID121078617
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-c2nn(CCNC(=O)/C=C/c3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C21H22N4O3/c1-24-20(17-9-11-18(28-2)12-10-17)23-25(21(24)27)15-14-22-19(26)13-8-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,22,26)/b13-8+
InChIKeySMLYPAPYMRSCOT-MDWZMJQESA-N
XLogP2.09
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 71961233
(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide
CID 121033283
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]pentanamide
CID 121078640
2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078641
1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121078039
3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078621
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121078614
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide
CID 121121112
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
N-[2-(5-methyl-3-pyridin-3-ylpyrazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 171130626
(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 90541708

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide (CID 121078617) is (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide is COc1ccc(-c2nn(CCNC(=O)/C=C/c3ccccc3)c(=O)n2C)cc1.
What is the InChIKey of (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is SMLYPAPYMRSCOT-MDWZMJQESA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24-20(17-9-11-18(28-2)12-10-17)23-25(21(24)27)15-14-22-19(26)13-8-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,22,26)/b13-8+.
What are the key properties of (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 121078617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).