3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole

C11H13F3N4O — CID 167947455

IUPAC3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C(C)C)c1Cn1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N4O/c1-6(2)9-8(7(3)17-19-9)4-18-5-15-10(16-18)11(12,13)14/h5-6H,4H2,1-3H3
InChIKeyAKBRMZHAYKEKOP-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.77
Rot. Bonds3

About 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole

3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole (PubChem CID 167947455) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole
PubChem CID167947455
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C(C)C)c1Cn1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N4O/c1-6(2)9-8(7(3)17-19-9)4-18-5-15-10(16-18)11(12,13)14/h5-6H,4H2,1-3H3
InChIKeyAKBRMZHAYKEKOP-UHFFFAOYSA-N
XLogP2.77
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole (CID 167947455) is 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole is Cc1noc(C(C)C)c1Cn1cnc(C(F)(F)F)n1.
What is the InChIKey of 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is AKBRMZHAYKEKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O/c1-6(2)9-8(7(3)17-19-9)4-18-5-15-10(16-18)11(12,13)14/h5-6H,4H2,1-3H3.
What are the key properties of 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole?
3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 274.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-yl-4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 167947455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).