2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C9H16N4O — CID 66271271

IUPAC2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)n1nc2n(c1=O)CCNC2
InChIInChI=1S/C9H16N4O/c1-9(2,3)13-8(14)12-5-4-10-6-7(12)11-13/h10H,4-6H2,1-3H3
InChIKeyJQZGZVCHUINBAJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.10
Rot. Bonds

About 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271271) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271271
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)n1nc2n(c1=O)CCNC2
InChIInChI=1S/C9H16N4O/c1-9(2,3)13-8(14)12-5-4-10-6-7(12)11-13/h10H,4-6H2,1-3H3
InChIKeyJQZGZVCHUINBAJ-UHFFFAOYSA-N
XLogP-0.10
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271271) is 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)n1nc2n(c1=O)CCNC2.
What is the InChIKey of 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is JQZGZVCHUINBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-9(2,3)13-8(14)12-5-4-10-6-7(12)11-13/h10H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 196.25 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).