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

C9H7F2N3O — CID 137284982

IUPAC2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(F)ccc2F)c(=O)[nH]1
InChIInChI=1S/C9H7F2N3O/c1-5-12-9(15)14(13-5)8-4-6(10)2-3-7(8)11/h2-4H,1H3,(H,12,13,15)
InChIKeyPSTMWWVXCVWYHQ-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.15
Rot. Bonds1

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

2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one (PubChem CID 137284982) has the molecular formula C9H7F2N3O and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
PubChem CID137284982
Molecular FormulaC9H7F2N3O
Molecular Weight211.17 g/mol
Exact Mass211.06
IUPAC Name2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(F)ccc2F)c(=O)[nH]1
InChIInChI=1S/C9H7F2N3O/c1-5-12-9(15)14(13-5)8-4-6(10)2-3-7(8)11/h2-4H,1H3,(H,12,13,15)
InChIKeyPSTMWWVXCVWYHQ-UHFFFAOYSA-N
XLogP1.15
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one (CID 137284982) is 2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one is Cc1nn(-c2cc(F)ccc2F)c(=O)[nH]1.
What is the InChIKey of 2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is PSTMWWVXCVWYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O/c1-5-12-9(15)14(13-5)8-4-6(10)2-3-7(8)11/h2-4H,1H3,(H,12,13,15).
What are the key properties of 2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 211.17 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137284982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).