2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one

C9H8FN3O — CID 141266966

IUPAC2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one
SMILESCc1cc(F)ccc1-n1nc[nH]c1=O
InChIInChI=1S/C9H8FN3O/c1-6-4-7(10)2-3-8(6)13-9(14)11-5-12-13/h2-5H,1H3,(H,11,12,14)
InChIKeyUTCAOPZEOZJBQU-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.01
Rot. Bonds1

About 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one

2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 141266966) has the molecular formula C9H8FN3O and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one
PubChem CID141266966
Molecular FormulaC9H8FN3O
Molecular Weight193.18 g/mol
Exact Mass193.07
IUPAC Name2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one
SMILESCc1cc(F)ccc1-n1nc[nH]c1=O
InChIInChI=1S/C9H8FN3O/c1-6-4-7(10)2-3-8(6)13-9(14)11-5-12-13/h2-5H,1H3,(H,11,12,14)
InChIKeyUTCAOPZEOZJBQU-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one (CID 141266966) is 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one is Cc1cc(F)ccc1-n1nc[nH]c1=O.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is UTCAOPZEOZJBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O/c1-6-4-7(10)2-3-8(6)13-9(14)11-5-12-13/h2-5H,1H3,(H,11,12,14).
What are the key properties of 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one?
2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 193.18 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 141266966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).