1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one

C9H13F2N3O — CID 112574058

IUPAC1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)C(F)F
InChIInChI=1S/C9H13F2N3O/c1-6(2)4-14-8(12-5-13-14)3-7(15)9(10)11/h5-6,9H,3-4H2,1-2H3
InChIKeyZLPICMXHWMYHPB-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.31
Rot. Bonds5

About 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one

1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one (PubChem CID 112574058) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
PubChem CID112574058
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)C(F)F
InChIInChI=1S/C9H13F2N3O/c1-6(2)4-14-8(12-5-13-14)3-7(15)9(10)11/h5-6,9H,3-4H2,1-2H3
InChIKeyZLPICMXHWMYHPB-UHFFFAOYSA-N
XLogP1.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116593901
1-(2-bromo-3-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981839
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520
1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclopropyl]ethanone
CID 106796910
1-[1-(aminomethyl)cycloheptyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116602254
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110566
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105110681
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981907
3-(dimethylamino)-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 79052168

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one (CID 112574058) is 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one is CC(C)Cn1ncnc1CC(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The InChIKey is ZLPICMXHWMYHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-6(2)4-14-8(12-5-13-14)3-7(15)9(10)11/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one has a molecular weight of 217.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one is sourced from PubChem (CID 112574058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).