5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole

C10H12F3N3O — CID 167767339

IUPAC5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1n[nH]c(C2CC23CCOCC3)n1
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)8-14-7(15-16-8)6-5-9(6)1-3-17-4-2-9/h6H,1-5H2,(H,14,15,16)
InChIKeyCXAPZQCVLFAYFU-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.11
Rot. Bonds1

About 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole

5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 167767339) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID167767339
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1n[nH]c(C2CC23CCOCC3)n1
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)8-14-7(15-16-8)6-5-9(6)1-3-17-4-2-9/h6H,1-5H2,(H,14,15,16)
InChIKeyCXAPZQCVLFAYFU-UHFFFAOYSA-N
XLogP2.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
CID 118564349
5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole
CID 63015437
5-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole
CID 63015438
5-cyclopropyl-3-(oxan-3-yl)-1H-1,2,4-triazole
CID 63015617
5-cyclopentyl-3-(oxan-3-yl)-1H-1,2,4-triazole
CID 63015618
5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole
CID 131086581
3-(6-oxaspiro[2.5]octan-2-yl)-5-propyl-1H-1,2,4-triazole
CID 137927549
5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole
CID 139014186

Frequently Asked Questions

What is the IUPAC name of 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 167767339) is 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1n[nH]c(C2CC23CCOCC3)n1.
What is the InChIKey of 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is CXAPZQCVLFAYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c11-10(12,13)8-14-7(15-16-8)6-5-9(6)1-3-17-4-2-9/h6H,1-5H2,(H,14,15,16).
What are the key properties of 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 247.22 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-oxaspiro[2.5]octan-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 167767339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).