5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one

C8H10F3N3O — CID 79952995

IUPAC5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCn1ncnc1CC(=O)CCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c1-14-7(12-5-13-14)4-6(15)2-3-8(9,10)11/h5H,2-4H2,1H3
InChIKeyVZJBANSZXKKOMK-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.27
Rot. Bonds4

About 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one

5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one (PubChem CID 79952995) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
PubChem CID79952995
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCn1ncnc1CC(=O)CCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c1-14-7(12-5-13-14)4-6(15)2-3-8(9,10)11/h5H,2-4H2,1H3
InChIKeyVZJBANSZXKKOMK-UHFFFAOYSA-N
XLogP1.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one (CID 79952995) is 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one is Cn1ncnc1CC(=O)CCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The InChIKey is VZJBANSZXKKOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c1-14-7(12-5-13-14)4-6(15)2-3-8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one has a molecular weight of 221.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one is sourced from PubChem (CID 79952995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).