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

C12H13F3N4O2 — CID 62581779

IUPAC1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cnc(Cn2cc(C(=O)C(F)(F)F)nn2)o1
InChIInChI=1S/C12H13F3N4O2/c1-11(2,3)8-4-16-9(21-8)6-19-5-7(17-18-19)10(20)12(13,14)15/h4-5H,6H2,1-3H3
InChIKeyCOHNCALJKPNJEM-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.36
Rot. Bonds3

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

1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62581779) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62581779
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cnc(Cn2cc(C(=O)C(F)(F)F)nn2)o1
InChIInChI=1S/C12H13F3N4O2/c1-11(2,3)8-4-16-9(21-8)6-19-5-7(17-18-19)10(20)12(13,14)15/h4-5H,6H2,1-3H3
InChIKeyCOHNCALJKPNJEM-UHFFFAOYSA-N
XLogP2.36
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62581779) is 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1cnc(Cn2cc(C(=O)C(F)(F)F)nn2)o1.
What is the InChIKey of 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is COHNCALJKPNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-11(2,3)8-4-16-9(21-8)6-19-5-7(17-18-19)10(20)12(13,14)15/h4-5H,6H2,1-3H3.
What are the key properties of 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 302.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62581779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).