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

C9H8FN3O — CID 3087750

IUPAC3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C9H8FN3O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKeyVWNZCRPRNPRKND-UHFFFAOYSA-N
MW193.18 g/mol
LogP0.91
Rot. Bonds1

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

3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 3087750) has the molecular formula C9H8FN3O and a molecular weight of 193.18 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID3087750
Molecular FormulaC9H8FN3O
Molecular Weight193.18 g/mol
Exact Mass193.07
IUPAC Name3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C9H8FN3O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKeyVWNZCRPRNPRKND-UHFFFAOYSA-N
XLogP0.91
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 3087750) is 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(-c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is VWNZCRPRNPRKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14).
What are the key properties of 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 193.18 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3087750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).