3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole

C13H18F3N5O2 — CID 125420399

IUPAC3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(C(F)(F)F)nn1Cc1nc([C@@H](C)OCC(C)C)no1
InChIInChI=1S/C13H18F3N5O2/c1-7(2)6-22-8(3)11-18-10(23-20-11)5-21-9(4)17-12(19-21)13(14,15)16/h7-8H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyKCXRBLPOOCUZER-MRVPVSSYSA-N
MW333.31 g/mol
LogP2.77
Rot. Bonds6

About 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole

3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 125420399) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID125420399
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(C(F)(F)F)nn1Cc1nc([C@@H](C)OCC(C)C)no1
InChIInChI=1S/C13H18F3N5O2/c1-7(2)6-22-8(3)11-18-10(23-20-11)5-21-9(4)17-12(19-21)13(14,15)16/h7-8H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyKCXRBLPOOCUZER-MRVPVSSYSA-N
XLogP2.77
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole (CID 125420399) is 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole is Cc1nc(C(F)(F)F)nn1Cc1nc([C@@H](C)OCC(C)C)no1.
What is the InChIKey of 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is KCXRBLPOOCUZER-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-7(2)6-22-8(3)11-18-10(23-20-11)5-21-9(4)17-12(19-21)13(14,15)16/h7-8H,5-6H2,1-4H3/t8-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 333.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 125420399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).