6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C25H32N4O2 — CID 121273200

IUPAC6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(C3CCOCC3)n2cc(Cc2ccccc2)n1CC1CCCCCC1
InChIInChI=1S/C25H32N4O2/c30-25-24-27-26-23(21-12-14-31-15-13-21)29(24)18-22(16-19-8-6-3-7-9-19)28(25)17-20-10-4-1-2-5-11-20/h3,6-9,18,20-21H,1-2,4-5,10-17H2
InChIKeyBYYINXLOPKWBLN-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.35
Rot. Bonds5

About 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 121273200) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID121273200
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(C3CCOCC3)n2cc(Cc2ccccc2)n1CC1CCCCCC1
InChIInChI=1S/C25H32N4O2/c30-25-24-27-26-23(21-12-14-31-15-13-21)29(24)18-22(16-19-8-6-3-7-9-19)28(25)17-20-10-4-1-2-5-11-20/h3,6-9,18,20-21H,1-2,4-5,10-17H2
InChIKeyBYYINXLOPKWBLN-UHFFFAOYSA-N
XLogP4.35
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

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Related Compounds

6-benzyl-7-(cyclohexylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 121273161
7-(cyclohexylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 121273233
7-(cyclopentylmethyl)-6-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-one
CID 122652331
[3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanamine
CID 117145664
[5-(oxan-4-yl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395856
3-(oxan-4-ylmethyl)-1-phenylpyrimidine-2,4-dione
CID 167439165
6-bromo-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66570785
6-methyl-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138783
2-(oxan-4-yl)-3-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117160721
3-(1-benzylpyrrolidin-3-yl)-N-(oxan-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131655580
2-(oxan-4-yl)-3-(piperidin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117160831
N-benzyl-1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide
CID 23588032

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 121273200) is 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=c1c2nnc(C3CCOCC3)n2cc(Cc2ccccc2)n1CC1CCCCCC1.
What is the InChIKey of 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is BYYINXLOPKWBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c30-25-24-27-26-23(21-12-14-31-15-13-21)29(24)18-22(16-19-8-6-3-7-9-19)28(25)17-20-10-4-1-2-5-11-20/h3,6-9,18,20-21H,1-2,4-5,10-17H2.
What are the key properties of 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 420.56 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7-(cycloheptylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 121273200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).