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

C4H5F2N3O — CID 135838251

IUPAC5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(F)F)[nH]c1=O
InChIInChI=1S/C4H5F2N3O/c1-9-4(10)7-3(8-9)2(5)6/h2H,1H3,(H,7,8,10)
InChIKeyIOPYFWYRJAYPRD-UHFFFAOYSA-N
MW149.10 g/mol
LogP0.05
Rot. Bonds1

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

5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135838251) has the molecular formula C4H5F2N3O and a molecular weight of 149.10 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID135838251
Molecular FormulaC4H5F2N3O
Molecular Weight149.10 g/mol
Exact Mass149.04
IUPAC Name5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(F)F)[nH]c1=O
InChIInChI=1S/C4H5F2N3O/c1-9-4(10)7-3(8-9)2(5)6/h2H,1H3,(H,7,8,10)
InChIKeyIOPYFWYRJAYPRD-UHFFFAOYSA-N
XLogP0.05
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.10
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 18315070
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,5-dimethyl-
CID 135541258
5-(Difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 22091024
2,5-Dimethyl-4-(difluoromethyl)-3H-1,2,4-triazole-3-one
CID 22950811
2-(difluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136027759
1-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-ol
CID 136174480
2-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 136405859
2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 141030861
3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 154177824
2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 162568021
2-ethyl-5-methyl-4H-1,2,4-triazol-3-one
CID 135722089
2,5-dimethyl-4H-1,2,4-triazol-3-one;ethane
CID 141787205

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 135838251) is 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(C(F)F)[nH]c1=O.
What is the InChIKey of 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is IOPYFWYRJAYPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3O/c1-9-4(10)7-3(8-9)2(5)6/h2H,1H3,(H,7,8,10).
What are the key properties of 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 149.10 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135838251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).