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

C18H31N5O — CID 120822962

IUPAC3,4,4-trimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]pentan-1-one
SMILESCC(CC(=O)N1CCC(c2nnc3n2CCNC3)CC1)C(C)(C)C
InChIInChI=1S/C18H31N5O/c1-13(18(2,3)4)11-16(24)22-8-5-14(6-9-22)17-21-20-15-12-19-7-10-23(15)17/h13-14,19H,5-12H2,1-4H3
InChIKeyGLAGBUJIABTBQW-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.16
Rot. Bonds3

About 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

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 (PubChem CID 120822962) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,4-trimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]pentan-1-one
PubChem CID120822962
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name3,4,4-trimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]pentan-1-one
SMILESCC(CC(=O)N1CCC(c2nnc3n2CCNC3)CC1)C(C)(C)C
InChIInChI=1S/C18H31N5O/c1-13(18(2,3)4)11-16(24)22-8-5-14(6-9-22)17-21-20-15-12-19-7-10-23(15)17/h13-14,19H,5-12H2,1-4H3
InChIKeyGLAGBUJIABTBQW-UHFFFAOYSA-N
XLogP2.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CC(=O)N1CCC(c2nnc3n2CCNC3)CC1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GLAGBUJIABTBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-13(18(2,3)4)11-16(24)22-8-5-14(6-9-22)17-21-20-15-12-19-7-10-23(15)17/h13-14,19H,5-12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 333.48 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120822962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).