1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one

C5H4F3N3O — CID 15534094

IUPAC1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one
SMILESO=C(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C5H4F3N3O/c6-5(7,8)4(12)1-11-3-9-2-10-11/h2-3H,1H2
InChIKeyFUJKWHHUGSJIKA-UHFFFAOYSA-N
MW179.10 g/mol
LogP0.41
Rot. Bonds2

About 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one

1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one (PubChem CID 15534094) has the molecular formula C5H4F3N3O and a molecular weight of 179.10 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one
PubChem CID15534094
Molecular FormulaC5H4F3N3O
Molecular Weight179.10 g/mol
Exact Mass179.03
IUPAC Name1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one
SMILESO=C(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C5H4F3N3O/c6-5(7,8)4(12)1-11-3-9-2-10-11/h2-3H,1H2
InChIKeyFUJKWHHUGSJIKA-UHFFFAOYSA-N
XLogP0.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one (CID 15534094) is 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one is O=C(Cn1cncn1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one?
The InChIKey is FUJKWHHUGSJIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O/c6-5(7,8)4(12)1-11-3-9-2-10-11/h2-3H,1H2.
What are the key properties of 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one?
1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one has a molecular weight of 179.10 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-one is sourced from PubChem (CID 15534094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).