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

C7H11F2N3O — CID 178108865

IUPAC5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C(F)F)nn(C)c1=O
InChIInChI=1S/C7H11F2N3O/c1-4(2)12-6(5(8)9)10-11(3)7(12)13/h4-5H,1-3H3
InChIKeyWPBFIQWTKVNOPY-UHFFFAOYSA-N
MW191.18 g/mol
LogP1.10
Rot. Bonds2

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

5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 178108865) has the molecular formula C7H11F2N3O and a molecular weight of 191.18 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID178108865
Molecular FormulaC7H11F2N3O
Molecular Weight191.18 g/mol
Exact Mass191.09
IUPAC Name5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C(F)F)nn(C)c1=O
InChIInChI=1S/C7H11F2N3O/c1-4(2)12-6(5(8)9)10-11(3)7(12)13/h4-5H,1-3H3
InChIKeyWPBFIQWTKVNOPY-UHFFFAOYSA-N
XLogP1.10
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 51.10
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
2-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20731851
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)-2,4-dimethyl-1,2,4-triazol-3-one
CID 22091024
5-(Difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091026
2,5-Dimethyl-4-(difluoromethyl)-3H-1,2,4-triazole-3-one
CID 22950811
3,4-dimethyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 121388318
2,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane
CID 142034991
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-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 178108865) is 5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C(F)F)nn(C)c1=O.
What is the InChIKey of 5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is WPBFIQWTKVNOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3O/c1-4(2)12-6(5(8)9)10-11(3)7(12)13/h4-5H,1-3H3.
What are the key properties of 5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 191.18 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 178108865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).