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

C5H7F2N3O — CID 141034589

IUPAC3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(F)F)n[nH]c1=O
InChIInChI=1S/C5H7F2N3O/c1-2-10-4(3(6)7)8-9-5(10)11/h3H,2H2,1H3,(H,9,11)
InChIKeyHCNBBSHBMHFDAI-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.53
Rot. Bonds2

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

3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 141034589) has the molecular formula C5H7F2N3O and a molecular weight of 163.13 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID141034589
Molecular FormulaC5H7F2N3O
Molecular Weight163.13 g/mol
Exact Mass163.06
IUPAC Name3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(F)F)n[nH]c1=O
InChIInChI=1S/C5H7F2N3O/c1-2-10-4(3(6)7)8-9-5(10)11/h3H,2H2,1H3,(H,9,11)
InChIKeyHCNBBSHBMHFDAI-UHFFFAOYSA-N
XLogP0.53
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.53
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-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235074
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-(2,2,2-trifluoroethyl)-3(2H,4H)-1,2,4-triazolone
CID 19373656
4-Ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 22091020
5-(Difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091026
4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
CID 54017787
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
4-(1-fluoroethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 142597330

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one (CID 141034589) is 3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(C(F)F)n[nH]c1=O.
What is the InChIKey of 3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is HCNBBSHBMHFDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O/c1-2-10-4(3(6)7)8-9-5(10)11/h3H,2H2,1H3,(H,9,11).
What are the key properties of 3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one?
3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 163.13 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 141034589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).