3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one

C17H16FN3O — CID 56720581

IUPAC3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1Cn1c(Cc2ccccc2F)n[nH]c1=O
InChIInChI=1S/C17H16FN3O/c1-12-6-2-3-8-14(12)11-21-16(19-20-17(21)22)10-13-7-4-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyGSTQOIPWLQWCNV-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.66
Rot. Bonds4

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

3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56720581) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID56720581
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1Cn1c(Cc2ccccc2F)n[nH]c1=O
InChIInChI=1S/C17H16FN3O/c1-12-6-2-3-8-14(12)11-21-16(19-20-17(21)22)10-13-7-4-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyGSTQOIPWLQWCNV-UHFFFAOYSA-N
XLogP2.66
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 56720581) is 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is Cc1ccccc1Cn1c(Cc2ccccc2F)n[nH]c1=O.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GSTQOIPWLQWCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-12-6-2-3-8-14(12)11-21-16(19-20-17(21)22)10-13-7-4-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 297.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56720581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).