(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol

C15H18F2N4O — CID 129426169

IUPAC(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
SMILESO[C@H](CN1CCC[C@H]1Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C15H18F2N4O/c16-11-3-4-13(14(17)6-11)15(22)8-20-5-1-2-12(20)7-21-10-18-9-19-21/h3-4,6,9-10,12,15,22H,1-2,5,7-8H2/t12-,15+/m0/s1
InChIKeyJHPPNDTYYQPLSJ-SWLSCSKDSA-N
MW308.33 g/mol
LogP1.75
Rot. Bonds5

About (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol

(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol (PubChem CID 129426169) has the molecular formula C15H18F2N4O and a molecular weight of 308.33 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
PubChem CID129426169
Molecular FormulaC15H18F2N4O
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
SMILESO[C@H](CN1CCC[C@H]1Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C15H18F2N4O/c16-11-3-4-13(14(17)6-11)15(22)8-20-5-1-2-12(20)7-21-10-18-9-19-21/h3-4,6,9-10,12,15,22H,1-2,5,7-8H2/t12-,15+/m0/s1
InChIKeyJHPPNDTYYQPLSJ-SWLSCSKDSA-N
XLogP1.75
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426249
(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95307671
(1R)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95569764
(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95337140
(1R)-1-(2-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 129448916
(2R)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95323465
1-(2-fluorophenyl)-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 166226938
(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426151
1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95333088
N-cyclopropyl-1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 110903395
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426047
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129461241

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol?
The IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol (CID 129426169) is (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol is O[C@H](CN1CCC[C@H]1Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol?
The InChIKey is JHPPNDTYYQPLSJ-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H18F2N4O/c16-11-3-4-13(14(17)6-11)15(22)8-20-5-1-2-12(20)7-21-10-18-9-19-21/h3-4,6,9-10,12,15,22H,1-2,5,7-8H2/t12-,15+/m0/s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol?
(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol has a molecular weight of 308.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 129426169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).