3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole

C12H10F2N4O — CID 91351742

IUPAC3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2=CC(Cn3ccnn3)ON2)cc1F
InChIInChI=1S/C12H10F2N4O/c13-10-2-1-8(5-11(10)14)12-6-9(19-16-12)7-18-4-3-15-17-18/h1-6,9,16H,7H2
InChIKeyQKVSNMYQBBDMEB-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.50
Rot. Bonds3

About 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole

3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole (PubChem CID 91351742) has the molecular formula C12H10F2N4O and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole
PubChem CID91351742
Molecular FormulaC12H10F2N4O
Molecular Weight264.24 g/mol
Exact Mass264.08
IUPAC Name3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2=CC(Cn3ccnn3)ON2)cc1F
InChIInChI=1S/C12H10F2N4O/c13-10-2-1-8(5-11(10)14)12-6-9(19-16-12)7-18-4-3-15-17-18/h1-6,9,16H,7H2
InChIKeyQKVSNMYQBBDMEB-UHFFFAOYSA-N
XLogP1.50
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole (CID 91351742) is 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole is Fc1ccc(C2=CC(Cn3ccnn3)ON2)cc1F.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is QKVSNMYQBBDMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O/c13-10-2-1-8(5-11(10)14)12-6-9(19-16-12)7-18-4-3-15-17-18/h1-6,9,16H,7H2.
What are the key properties of 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole?
3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 264.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91351742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).