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

C9H7F2N3O — CID 141052888

IUPAC2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C9H7F2N3O/c10-7-1-6(2-8(11)3-7)4-14-9(15)12-5-13-14/h1-3,5H,4H2,(H,12,13,15)
InChIKeyQSHBSYMGSMRGHG-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.90
Rot. Bonds2

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

2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 141052888) has the molecular formula C9H7F2N3O and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one
PubChem CID141052888
Molecular FormulaC9H7F2N3O
Molecular Weight211.17 g/mol
Exact Mass211.06
IUPAC Name2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C9H7F2N3O/c10-7-1-6(2-8(11)3-7)4-14-9(15)12-5-13-14/h1-3,5H,4H2,(H,12,13,15)
InChIKeyQSHBSYMGSMRGHG-UHFFFAOYSA-N
XLogP0.90
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-difluorophenyl)methyl]-5-(propan-2-ylamino)pyridazin-3-one
CID 103219479
[2-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 105408699
[2-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 105408744
2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 135411143
1-[(3,5-difluorophenyl)methyl]piperidin-4-one
CID 23218606
1-[(3,5-difluorophenyl)methyl]-6-iodoindazole
CID 105411272
2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one
CID 137200433
1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 105411276
3-amino-1-[(3,5-difluorophenyl)methyl]pyridin-2-one
CID 105403383
5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine
CID 103098532
5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769221
3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione
CID 139035818

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one (CID 141052888) is 2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is QSHBSYMGSMRGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O/c10-7-1-6(2-8(11)3-7)4-14-9(15)12-5-13-14/h1-3,5H,4H2,(H,12,13,15).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one?
2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 211.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 141052888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).