5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one

C21H25N3O2 — CID 59016044

IUPAC5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(Cc2ccc(OC)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C21H25N3O2/c1-4-13-23-20(14-17-9-11-19(26-3)12-10-17)22-24(21(23)25)15-18-7-5-16(2)6-8-18/h5-12H,4,13-15H2,1-3H3
InChIKeyLWYVVCIJWMTFMF-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.41
Rot. Bonds7

About 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one

5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one (PubChem CID 59016044) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
PubChem CID59016044
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(Cc2ccc(OC)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C21H25N3O2/c1-4-13-23-20(14-17-9-11-19(26-3)12-10-17)22-24(21(23)25)15-18-7-5-16(2)6-8-18/h5-12H,4,13-15H2,1-3H3
InChIKeyLWYVVCIJWMTFMF-UHFFFAOYSA-N
XLogP3.41
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one (CID 59016044) is 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one is CCCn1c(Cc2ccc(OC)cc2)nn(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one?
The InChIKey is LWYVVCIJWMTFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-13-23-20(14-17-9-11-19(26-3)12-10-17)22-24(21(23)25)15-18-7-5-16(2)6-8-18/h5-12H,4,13-15H2,1-3H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one?
5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one has a molecular weight of 351.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 59016044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).