1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone

C21H23N3O2 — CID 15396802

IUPAC1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESC=CCN1C(C(C)=O)=NN(c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O2/c1-5-14-23-20(16(3)25)22-24(18-10-6-15(2)7-11-18)21(23)17-8-12-19(26-4)13-9-17/h5-13,21H,1,14H2,2-4H3
InChIKeyXINYDFOHMDTQLH-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.91
Rot. Bonds6

About 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone

1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 15396802) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID15396802
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESC=CCN1C(C(C)=O)=NN(c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O2/c1-5-14-23-20(16(3)25)22-24(18-10-6-15(2)7-11-18)21(23)17-8-12-19(26-4)13-9-17/h5-13,21H,1,14H2,2-4H3
InChIKeyXINYDFOHMDTQLH-UHFFFAOYSA-N
XLogP3.91
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682675
1,2,4,5-Tetrazine, 1,2,3,4-tetrahydro-2,6-diacetyl-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-1-methyl-
CID 539575
6-(4-Methoxyphenyl)-1-(4-methylphenyl)-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride
CID 2851143
1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3543593
1-[5-(1,3-benzodioxol-5-yl)-1,4-diphenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone
CID 3658423
N-cyclohexyl-3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-oxo-1,2,4-triazole-1-carboxamide
CID 76336107
2-(2,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134794012
7-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134790800
6-(4-methoxyphenyl)-2-phenyl-7H-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
CID 137659236
N-isobutyl-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-methylacetamide
CID 70706200
2-(Hydroxymethyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole-3-thione
CID 685783

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone (CID 15396802) is 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone is C=CCN1C(C(C)=O)=NN(c2ccc(C)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is XINYDFOHMDTQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-5-14-23-20(16(3)25)22-24(18-10-6-15(2)7-11-18)21(23)17-8-12-19(26-4)13-9-17/h5-13,21H,1,14H2,2-4H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 349.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 15396802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).