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

C5H9F2N3O — CID 159863073

IUPAC5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane
SMILESC.Cn1nc(C(F)F)[nH]c1=O
InChIInChI=1S/C4H5F2N3O.CH4/c1-9-4(10)7-3(8-9)2(5)6;/h2H,1H3,(H,7,8,10);1H4
InChIKeyNRJWOSQBZMDMKG-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.68
Rot. Bonds1

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

5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane (PubChem CID 159863073) has the molecular formula C5H9F2N3O and a molecular weight of 165.14 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane
PubChem CID159863073
Molecular FormulaC5H9F2N3O
Molecular Weight165.14 g/mol
Exact Mass165.07
IUPAC Name5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane
SMILESC.Cn1nc(C(F)F)[nH]c1=O
InChIInChI=1S/C4H5F2N3O.CH4/c1-9-4(10)7-3(8-9)2(5)6;/h2H,1H3,(H,7,8,10);1H4
InChIKeyNRJWOSQBZMDMKG-UHFFFAOYSA-N
XLogP0.68
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
5-(Difluoromethyl)-2-methyl-1H-1,2,4-triazol-3(2H)-one
CID 135838251
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
5-ethyl-2-methyl-4H-1,2,4-triazol-3-one
CID 136313162
5-(difluoromethyl)-2-pentyl-4H-1,2,4-triazol-3-one
CID 136486213
2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 141030861
2,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane
CID 142034991
2-[2-(methylamino)ethyl]-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 136313269
2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 162568021

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane?
The IUPAC name of 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane (CID 159863073) is 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane.
What is the SMILES notation for 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane?
The canonical SMILES for 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane is C.Cn1nc(C(F)F)[nH]c1=O.
What is the InChIKey of 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane?
The InChIKey is NRJWOSQBZMDMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3O.CH4/c1-9-4(10)7-3(8-9)2(5)6;/h2H,1H3,(H,7,8,10);1H4.
What are the key properties of 5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane?
5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane has a molecular weight of 165.14 g/mol, XLogP of 0.68, 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;methane is sourced from PubChem (CID 159863073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).