1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

C10H9F3N4O2 — CID 62580166

IUPAC1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nc(Cn2cc(C(=O)C(F)(F)F)nn2)oc1C
InChIInChI=1S/C10H9F3N4O2/c1-5-6(2)19-8(14-5)4-17-3-7(15-16-17)9(18)10(11,12)13/h3H,4H2,1-2H3
InChIKeyAQDZTPYKIKNNAQ-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.68
Rot. Bonds3

About 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62580166) has the molecular formula C10H9F3N4O2 and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62580166
Molecular FormulaC10H9F3N4O2
Molecular Weight274.20 g/mol
Exact Mass274.07
IUPAC Name1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nc(Cn2cc(C(=O)C(F)(F)F)nn2)oc1C
InChIInChI=1S/C10H9F3N4O2/c1-5-6(2)19-8(14-5)4-17-3-7(15-16-17)9(18)10(11,12)13/h3H,4H2,1-2H3
InChIKeyAQDZTPYKIKNNAQ-UHFFFAOYSA-N
XLogP1.68
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62580166) is 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is Cc1nc(Cn2cc(C(=O)C(F)(F)F)nn2)oc1C.
What is the InChIKey of 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is AQDZTPYKIKNNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2/c1-5-6(2)19-8(14-5)4-17-3-7(15-16-17)9(18)10(11,12)13/h3H,4H2,1-2H3.
What are the key properties of 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 274.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).