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

C17H16FN3O2 — CID 1481930

IUPAC4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2nc(C)n(-c3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C17H16FN3O2/c1-12-19-20(11-13-6-8-16(23-2)9-7-13)17(22)21(12)15-5-3-4-14(18)10-15/h3-10H,11H2,1-2H3
InChIKeyWLPKFXZGFMGDTM-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.54
Rot. Bonds4

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

4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 1481930) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID1481930
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2nc(C)n(-c3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C17H16FN3O2/c1-12-19-20(11-13-6-8-16(23-2)9-7-13)17(22)21(12)15-5-3-4-14(18)10-15/h3-10H,11H2,1-2H3
InChIKeyWLPKFXZGFMGDTM-UHFFFAOYSA-N
XLogP2.54
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one (CID 1481930) is 4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one is COc1ccc(Cn2nc(C)n(-c3cccc(F)c3)c2=O)cc1.
What is the InChIKey of 4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is WLPKFXZGFMGDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-12-19-20(11-13-6-8-16(23-2)9-7-13)17(22)21(12)15-5-3-4-14(18)10-15/h3-10H,11H2,1-2H3.
What are the key properties of 4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 313.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 1481930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).