4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile

C18H22N6 — CID 134790336

IUPAC4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCn3c(nnc3C3CCNCC3)C2)cc1
InChIInChI=1S/C18H22N6/c19-11-14-1-3-15(4-2-14)12-23-9-10-24-17(13-23)21-22-18(24)16-5-7-20-8-6-16/h1-4,16,20H,5-10,12-13H2
InChIKeyYBGMDUGNDMPYLJ-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.63
Rot. Bonds3

About 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile

4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile (PubChem CID 134790336) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile
PubChem CID134790336
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCn3c(nnc3C3CCNCC3)C2)cc1
InChIInChI=1S/C18H22N6/c19-11-14-1-3-15(4-2-14)12-23-9-10-24-17(13-23)21-22-18(24)16-5-7-20-8-6-16/h1-4,16,20H,5-10,12-13H2
InChIKeyYBGMDUGNDMPYLJ-UHFFFAOYSA-N
XLogP1.63
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile (CID 134790336) is 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCn3c(nnc3C3CCNCC3)C2)cc1.
What is the InChIKey of 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile?
The InChIKey is YBGMDUGNDMPYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c19-11-14-1-3-15(4-2-14)12-23-9-10-24-17(13-23)21-22-18(24)16-5-7-20-8-6-16/h1-4,16,20H,5-10,12-13H2.
What are the key properties of 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile?
4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile has a molecular weight of 322.42 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 134790336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).