5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one

C14H22F3N3O3 — CID 129001983

IUPAC5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)nn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C14H22F3N3O3/c1-9(2)20-12(11-10(3)4-6-23-11)18-19(13(20)21)5-7-22-8-14(15,16)17/h9-11H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyIKTKLPWRZJFXRX-MNOVXSKESA-N
MW337.34 g/mol
LogP2.30
Rot. Bonds6

About 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one

5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one (PubChem CID 129001983) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one
PubChem CID129001983
Molecular FormulaC14H22F3N3O3
Molecular Weight337.34 g/mol
Exact Mass337.16
IUPAC Name5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)nn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C14H22F3N3O3/c1-9(2)20-12(11-10(3)4-6-23-11)18-19(13(20)21)5-7-22-8-14(15,16)17/h9-11H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyIKTKLPWRZJFXRX-MNOVXSKESA-N
XLogP2.30
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one (CID 129001983) is 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one is CC(C)n1c([C@H]2OCC[C@H]2C)nn(CCOCC(F)(F)F)c1=O.
What is the InChIKey of 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one?
The InChIKey is IKTKLPWRZJFXRX-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22F3N3O3/c1-9(2)20-12(11-10(3)4-6-23-11)18-19(13(20)21)5-7-22-8-14(15,16)17/h9-11H,4-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one?
5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one has a molecular weight of 337.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129001983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).