5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C8H13F2N3O — CID 178164675

IUPAC5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(CC(F)F)nn(C)c1=O
InChIInChI=1S/C8H13F2N3O/c1-5(2)13-7(4-6(9)10)11-12(3)8(13)14/h5-6H,4H2,1-3H3
InChIKeyBGUDRSQOSYQKDF-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.97
Rot. Bonds3

About 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 178164675) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID178164675
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(CC(F)F)nn(C)c1=O
InChIInChI=1S/C8H13F2N3O/c1-5(2)13-7(4-6(9)10)11-12(3)8(13)14/h5-6H,4H2,1-3H3
InChIKeyBGUDRSQOSYQKDF-UHFFFAOYSA-N
XLogP0.97
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopropyl-1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 20616030
4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
2-Methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798644
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
5-Butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 70886778
2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 123372469
5-(1,1-Difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 130288057
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
2-Methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 149258542
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 178164675) is 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(CC(F)F)nn(C)c1=O.
What is the InChIKey of 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is BGUDRSQOSYQKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-5(2)13-7(4-6(9)10)11-12(3)8(13)14/h5-6H,4H2,1-3H3.
What are the key properties of 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 205.21 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 178164675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).