5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole

C11H17F3N4O2 — CID 128982849

IUPAC5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CCOCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N4O2/c1-19-8-4-9(10-15-7-16-17-10)18(5-8)2-3-20-6-11(12,13)14/h7-9H,2-6H2,1H3,(H,15,16,17)/t8-,9+/m1/s1
InChIKeyRPOWXPSIRSLCKY-BDAKNGLRSA-N
MW294.28 g/mol
LogP1.15
Rot. Bonds6

About 5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole

5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128982849) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128982849
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Name5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CCOCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N4O2/c1-19-8-4-9(10-15-7-16-17-10)18(5-8)2-3-20-6-11(12,13)14/h7-9H,2-6H2,1H3,(H,15,16,17)/t8-,9+/m1/s1
InChIKeyRPOWXPSIRSLCKY-BDAKNGLRSA-N
XLogP1.15
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128982849) is 5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(CCOCC(F)(F)F)C1.
What is the InChIKey of 5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is RPOWXPSIRSLCKY-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H17F3N4O2/c1-19-8-4-9(10-15-7-16-17-10)18(5-8)2-3-20-6-11(12,13)14/h7-9H,2-6H2,1H3,(H,15,16,17)/t8-,9+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 294.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128982849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).