3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole

C12H19F3N4O2 — CID 128982107

IUPAC3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(CCOCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N4O2/c1-18-8-16-17-11(18)10-5-9(20-2)6-19(10)3-4-21-7-12(13,14)15/h8-10H,3-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyQDQUSFSNYVJFHF-ZJUUUORDSA-N
MW308.30 g/mol
LogP1.16
Rot. Bonds6

About 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole

3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 128982107) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
PubChem CID128982107
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Name3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(CCOCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N4O2/c1-18-8-16-17-11(18)10-5-9(20-2)6-19(10)3-4-21-7-12(13,14)15/h8-10H,3-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyQDQUSFSNYVJFHF-ZJUUUORDSA-N
XLogP1.16
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.16
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 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (CID 128982107) is 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nncn2C)N(CCOCC(F)(F)F)C1.
What is the InChIKey of 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is QDQUSFSNYVJFHF-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-18-8-16-17-11(18)10-5-9(20-2)6-19(10)3-4-21-7-12(13,14)15/h8-10H,3-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 308.30 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 128982107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).