2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one

C17H17N3O2 — CID 53315131

IUPAC2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one
SMILESC=C1NN(Cc2ccc(OC)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-13-18-19(12-14-8-10-16(22-2)11-9-14)17(21)20(13)15-6-4-3-5-7-15/h3-11,18H,1,12H2,2H3
InChIKeyLEAWJBXRFLOGRE-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.11
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one

2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one (PubChem CID 53315131) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one
PubChem CID53315131
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one
SMILESC=C1NN(Cc2ccc(OC)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-13-18-19(12-14-8-10-16(22-2)11-9-14)17(21)20(13)15-6-4-3-5-7-15/h3-11,18H,1,12H2,2H3
InChIKeyLEAWJBXRFLOGRE-UHFFFAOYSA-N
XLogP3.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one (CID 53315131) is 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one is C=C1NN(Cc2ccc(OC)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one?
The InChIKey is LEAWJBXRFLOGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-13-18-19(12-14-8-10-16(22-2)11-9-14)17(21)20(13)15-6-4-3-5-7-15/h3-11,18H,1,12H2,2H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one?
2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one has a molecular weight of 295.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 53315131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).