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

C11H9F2N3O — CID 21253997

IUPAC1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)5-8)11(17)3-4-16-7-14-6-15-16/h1-2,5-7H,3-4H2
InChIKeyMTICROIZHIJODD-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.83
Rot. Bonds4

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

1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 21253997) has the molecular formula C11H9F2N3O and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID21253997
Molecular FormulaC11H9F2N3O
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)5-8)11(17)3-4-16-7-14-6-15-16/h1-2,5-7H,3-4H2
InChIKeyMTICROIZHIJODD-UHFFFAOYSA-N
XLogP1.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one (CID 21253997) is 1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is MTICROIZHIJODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)5-8)11(17)3-4-16-7-14-6-15-16/h1-2,5-7H,3-4H2.
What are the key properties of 1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 237.21 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 21253997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).