(3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol

C12H13FN4O — CID 156500367

IUPAC(3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@H](c2nncn2-c2cccc(F)c2)C1
InChIInChI=1S/C12H13FN4O/c13-8-2-1-3-9(4-8)17-7-15-16-12(17)11-5-10(18)6-14-11/h1-4,7,10-11,14,18H,5-6H2/t10-,11-/m0/s1
InChIKeyRHROXGLWFUMZPX-QWRGUYRKSA-N
MW248.26 g/mol
LogP0.80
Rot. Bonds2

About (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol

(3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol (PubChem CID 156500367) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
PubChem CID156500367
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name(3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@H](c2nncn2-c2cccc(F)c2)C1
InChIInChI=1S/C12H13FN4O/c13-8-2-1-3-9(4-8)17-7-15-16-12(17)11-5-10(18)6-14-11/h1-4,7,10-11,14,18H,5-6H2/t10-,11-/m0/s1
InChIKeyRHROXGLWFUMZPX-QWRGUYRKSA-N
XLogP0.80
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol (CID 156500367) is (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol is O[C@@H]1CN[C@H](c2nncn2-c2cccc(F)c2)C1.
What is the InChIKey of (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The InChIKey is RHROXGLWFUMZPX-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-8-2-1-3-9(4-8)17-7-15-16-12(17)11-5-10(18)6-14-11/h1-4,7,10-11,14,18H,5-6H2/t10-,11-/m0/s1.
What are the key properties of (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
(3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol has a molecular weight of 248.26 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 156500367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).