(2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol

C13H14F3N3O3 — CID 158932980

IUPAC(2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol
SMILESCC[C@H]1O[C@@H](n2nnc3c(C(F)(F)F)cccc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H14F3N3O3/c1-2-8-10(20)11(21)12(22-8)19-7-5-3-4-6(13(14,15)16)9(7)17-18-19/h3-5,8,10-12,20-21H,2H2,1H3/t8-,10-,11-,12-/m1/s1
InChIKeyJJHKQHBIFPRKPF-HJQYOEGKSA-N
MW317.27 g/mol
LogP1.48
Rot. Bonds2

About (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol (PubChem CID 158932980) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol
PubChem CID158932980
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name(2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol
SMILESCC[C@H]1O[C@@H](n2nnc3c(C(F)(F)F)cccc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H14F3N3O3/c1-2-8-10(20)11(21)12(22-8)19-7-5-3-4-6(13(14,15)16)9(7)17-18-19/h3-5,8,10-12,20-21H,2H2,1H3/t8-,10-,11-,12-/m1/s1
InChIKeyJJHKQHBIFPRKPF-HJQYOEGKSA-N
XLogP1.48
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol (CID 158932980) is (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol is CC[C@H]1O[C@@H](n2nnc3c(C(F)(F)F)cccc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol?
The InChIKey is JJHKQHBIFPRKPF-HJQYOEGKSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-2-8-10(20)11(21)12(22-8)19-7-5-3-4-6(13(14,15)16)9(7)17-18-19/h3-5,8,10-12,20-21H,2H2,1H3/t8-,10-,11-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol has a molecular weight of 317.27 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-ethyl-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 158932980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).