methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate

C20H17N3O3 — CID 156633641

IUPACmethyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccccc2/C=C/C(=O)c2ccccc2)c1C
InChIInChI=1S/C20H17N3O3/c1-14-19(20(25)26-2)21-22-23(14)17-11-7-6-8-15(17)12-13-18(24)16-9-4-3-5-10-16/h3-13H,1-2H3/b13-12+
InChIKeyRDDRQTVNMIAJSE-OUKQBFOZSA-N
MW347.37 g/mol
LogP3.26
Rot. Bonds5

About methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate

methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate (PubChem CID 156633641) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate
PubChem CID156633641
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccccc2/C=C/C(=O)c2ccccc2)c1C
InChIInChI=1S/C20H17N3O3/c1-14-19(20(25)26-2)21-22-23(14)17-11-7-6-8-15(17)12-13-18(24)16-9-4-3-5-10-16/h3-13H,1-2H3/b13-12+
InChIKeyRDDRQTVNMIAJSE-OUKQBFOZSA-N
XLogP3.26
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198197
methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate
CID 86580035
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate
CID 156565692
(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198191
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
(Z)-1-phenyl-3-(5-phenyltetrazol-1-yl)prop-2-en-1-one
CID 76763955
methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 94068957
1-(2-fluorophenyl)-N-methoxy-N,5-dimethyltriazole-4-carboxamide
CID 134518690
ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate
CID 102311931
5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
CID 43142067

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate (CID 156633641) is methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate is COC(=O)c1nnn(-c2ccccc2/C=C/C(=O)c2ccccc2)c1C.
What is the InChIKey of methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate?
The InChIKey is RDDRQTVNMIAJSE-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-14-19(20(25)26-2)21-22-23(14)17-11-7-6-8-15(17)12-13-18(24)16-9-4-3-5-10-16/h3-13H,1-2H3/b13-12+.
What are the key properties of methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate?
methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 156633641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).