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

C8H13F2N3O — CID 178109489

IUPAC4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCCC(C)n1c(C(F)F)nn(C)c1=O
InChIInChI=1S/C8H13F2N3O/c1-4-5(2)13-7(6(9)10)11-12(3)8(13)14/h5-6H,4H2,1-3H3
InChIKeyPJKRFXDMUFUMER-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.49
Rot. Bonds3

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

4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 178109489) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID178109489
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCCC(C)n1c(C(F)F)nn(C)c1=O
InChIInChI=1S/C8H13F2N3O/c1-4-5(2)13-7(6(9)10)11-12(3)8(13)14/h5-6H,4H2,1-3H3
InChIKeyPJKRFXDMUFUMER-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-3-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953692
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
5-(Difluoromethyl)-4-methyl-2-pentyl-1,2,4-triazol-3-one
CID 70362030
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
4-Ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993212
4-Ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
CID 157239190

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one (CID 178109489) is 4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one is CCC(C)n1c(C(F)F)nn(C)c1=O.
What is the InChIKey of 4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is PJKRFXDMUFUMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-4-5(2)13-7(6(9)10)11-12(3)8(13)14/h5-6H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 205.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 178109489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).