3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

C15H18F2N4O — CID 128980003

IUPAC3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2cccc(F)c2F)C1
InChIInChI=1S/C15H18F2N4O/c1-9-18-15(20-19-9)13-6-11(22-2)8-21(13)7-10-4-3-5-12(16)14(10)17/h3-5,11,13H,6-8H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
InChIKeyZQMYJGYJHRTWHQ-YPMHNXCESA-N
MW308.33 g/mol
LogP2.35
Rot. Bonds4

About 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 128980003) has the molecular formula C15H18F2N4O and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID128980003
Molecular FormulaC15H18F2N4O
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2cccc(F)c2F)C1
InChIInChI=1S/C15H18F2N4O/c1-9-18-15(20-19-9)13-6-11(22-2)8-21(13)7-10-4-3-5-12(16)14(10)17/h3-5,11,13H,6-8H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
InChIKeyZQMYJGYJHRTWHQ-YPMHNXCESA-N
XLogP2.35
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 128980003) is 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2cccc(F)c2F)C1.
What is the InChIKey of 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is ZQMYJGYJHRTWHQ-YPMHNXCESA-N. The full InChI is InChI=1S/C15H18F2N4O/c1-9-18-15(20-19-9)13-6-11(22-2)8-21(13)7-10-4-3-5-12(16)14(10)17/h3-5,11,13H,6-8H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1.
What are the key properties of 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 308.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 128980003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).