(3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol

C17H23N5O — CID 110197790

IUPAC(3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(Cc1ccccc1)C2
InChIInChI=1S/C17H23N5O/c1-20-11-14(23)9-15(20)17-19-18-16-12-21(7-8-22(16)17)10-13-5-3-2-4-6-13/h2-6,14-15,23H,7-12H2,1H3/t14-,15+/m1/s1
InChIKeyUJSFNJGULWOJDP-CABCVRRESA-N
MW313.40 g/mol
LogP1.03
Rot. Bonds3

About (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol

(3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol (PubChem CID 110197790) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol
PubChem CID110197790
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name(3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(Cc1ccccc1)C2
InChIInChI=1S/C17H23N5O/c1-20-11-14(23)9-15(20)17-19-18-16-12-21(7-8-22(16)17)10-13-5-3-2-4-6-13/h2-6,14-15,23H,7-12H2,1H3/t14-,15+/m1/s1
InChIKeyUJSFNJGULWOJDP-CABCVRRESA-N
XLogP1.03
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol (CID 110197790) is (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol is CN1C[C@H](O)C[C@H]1c1nnc2n1CCN(Cc1ccccc1)C2.
What is the InChIKey of (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol?
The InChIKey is UJSFNJGULWOJDP-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N5O/c1-20-11-14(23)9-15(20)17-19-18-16-12-21(7-8-22(16)17)10-13-5-3-2-4-6-13/h2-6,14-15,23H,7-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol?
(3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol has a molecular weight of 313.40 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 110197790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).