3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one

C8H15N5O — CID 139494988

IUPAC3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one
SMILESCC(C)(C)N1N=NC2NCNC2C1=O
InChIInChI=1S/C8H15N5O/c1-8(2,3)13-7(14)5-6(11-12-13)10-4-9-5/h5-6,9-10H,4H2,1-3H3
InChIKeyVQMNFXVHBMVBNI-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.16
Rot. Bonds

About 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one

3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one (PubChem CID 139494988) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one
PubChem CID139494988
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one
SMILESCC(C)(C)N1N=NC2NCNC2C1=O
InChIInChI=1S/C8H15N5O/c1-8(2,3)13-7(14)5-6(11-12-13)10-4-9-5/h5-6,9-10H,4H2,1-3H3
InChIKeyVQMNFXVHBMVBNI-UHFFFAOYSA-N
XLogP-0.16
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-tert-butyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
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methane;2,4,6-tritert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
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3-tert-butyl-6-methyl-5H-pyrimidine-2,4-dione
CID 91980094
2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one
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(1-tert-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one?
The IUPAC name of 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one (CID 139494988) is 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one?
The canonical SMILES for 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one is CC(C)(C)N1N=NC2NCNC2C1=O.
What is the InChIKey of 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one?
The InChIKey is VQMNFXVHBMVBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-8(2,3)13-7(14)5-6(11-12-13)10-4-9-5/h5-6,9-10H,4H2,1-3H3.
What are the key properties of 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one?
3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one has a molecular weight of 197.24 g/mol, XLogP of -0.16, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one is sourced from PubChem (CID 139494988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).