3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one

C16H27N5O — CID 120823255

IUPAC3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C16H27N5O/c1-16(2,3)10-14(22)20-7-4-12(5-8-20)15-19-18-13-11-17-6-9-21(13)15/h12,17H,4-11H2,1-3H3
InChIKeyXJFMCFMANAZNRH-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.52
Rot. Bonds2

About 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one

3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 120823255) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
PubChem CID120823255
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C16H27N5O/c1-16(2,3)10-14(22)20-7-4-12(5-8-20)15-19-18-13-11-17-6-9-21(13)15/h12,17H,4-11H2,1-3H3
InChIKeyXJFMCFMANAZNRH-UHFFFAOYSA-N
XLogP1.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

3,4,4-trimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]pentan-1-one
CID 120822962
3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120824206
3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120824205
2-(1-adamantyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823236
[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 120824006
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 120823397
(1-ethylcyclopentyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120833225
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 120824133
1-(4-methylphenyl)-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 120823732
3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 73439810
2-(4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120833369
1-(4-ethylphenyl)-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 120824300

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one (CID 120823255) is 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is XJFMCFMANAZNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-16(2,3)10-14(22)20-7-4-12(5-8-20)15-19-18-13-11-17-6-9-21(13)15/h12,17H,4-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 305.43 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 120823255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).