4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one

C18H20N4O — CID 11652474

IUPAC4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCNCc1ccc(-n2cnn(Cc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C18H20N4O/c1-14-3-5-16(6-4-14)12-22-18(23)21(13-20-22)17-9-7-15(8-10-17)11-19-2/h3-10,13,19H,11-12H2,1-2H3
InChIKeyVSPGAOYVVBQACO-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.11
Rot. Bonds5

About 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one

4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 11652474) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID11652474
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCNCc1ccc(-n2cnn(Cc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C18H20N4O/c1-14-3-5-16(6-4-14)12-22-18(23)21(13-20-22)17-9-7-15(8-10-17)11-19-2/h3-10,13,19H,11-12H2,1-2H3
InChIKeyVSPGAOYVVBQACO-UHFFFAOYSA-N
XLogP2.11
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (CID 11652474) is 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is CNCc1ccc(-n2cnn(Cc3ccc(C)cc3)c2=O)cc1.
What is the InChIKey of 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is VSPGAOYVVBQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-14-3-5-16(6-4-14)12-22-18(23)21(13-20-22)17-9-7-15(8-10-17)11-19-2/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 308.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 11652474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).