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

C4H5F2N3O — CID 154177824

IUPAC3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C(F)F)n[nH]c1=O
InChIInChI=1S/C4H5F2N3O/c1-9-3(2(5)6)7-8-4(9)10/h2H,1H3,(H,8,10)
InChIKeyNFJTTXKHWXIBHX-UHFFFAOYSA-N
MW149.10 g/mol
LogP0.05
Rot. Bonds1

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

3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 154177824) has the molecular formula C4H5F2N3O and a molecular weight of 149.10 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID154177824
Molecular FormulaC4H5F2N3O
Molecular Weight149.10 g/mol
Exact Mass149.04
IUPAC Name3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C(F)F)n[nH]c1=O
InChIInChI=1S/C4H5F2N3O/c1-9-3(2(5)6)7-8-4(9)10/h2H,1H3,(H,8,10)
InChIKeyNFJTTXKHWXIBHX-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-4,5-dimethyl-
CID 143196
4-ethyl-5-trifluoromethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 11084494
4-methyl-5-trifluoromethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 11105735
4-(dimethylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
CID 21832275
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
4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
CID 54017787
4-Amino-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 59945483
4-Methyl-5-trifluoromethyl-2,4-dihydro-[1.2.4]triazol-3-one hydroiodide
CID 69742390
4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 89205969
2-Amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 130293488

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 154177824) is 3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(C(F)F)n[nH]c1=O.
What is the InChIKey of 3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is NFJTTXKHWXIBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3O/c1-9-3(2(5)6)7-8-4(9)10/h2H,1H3,(H,8,10).
What are the key properties of 3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-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 3-(difluoromethyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 154177824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).