6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one

C8H17N5O — CID 139494928

IUPAC6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)N1CNC2NNNC2C1=O
InChIInChI=1S/C8H17N5O/c1-8(2,3)13-4-9-6-5(7(13)14)10-12-11-6/h5-6,9-12H,4H2,1-3H3
InChIKeyGPBIBOVOYWDPRB-UHFFFAOYSA-N
MW199.26 g/mol
LogP-1.52
Rot. Bonds

About 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one

6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 139494928) has the molecular formula C8H17N5O and a molecular weight of 199.26 g/mol. Its IUPAC name is 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID139494928
Molecular FormulaC8H17N5O
Molecular Weight199.26 g/mol
Exact Mass199.14
IUPAC Name6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)N1CNC2NNNC2C1=O
InChIInChI=1S/C8H17N5O/c1-8(2,3)13-4-9-6-5(7(13)14)10-12-11-6/h5-6,9-12H,4H2,1-3H3
InChIKeyGPBIBOVOYWDPRB-UHFFFAOYSA-N
XLogP-1.52
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one
CID 153432367
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CID 64956164
(3R)-3-amino-1-tert-butylazetidin-2-one
CID 175542547
4-tert-butyl-2-methylmorpholin-3-one
CID 123264039
4,9-ditert-butyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8-trione
CID 146324613
(3S)-1-tert-butyl-3-methylpiperazine-2,5-dione
CID 170050689
3-cyclopropyl-1-(3-methylpentan-3-yl)piperazine-2,5-dione
CID 106329083
1,5-ditert-butyl-1,3,5-triazinan-2-one
CID 15121486
3-(3,3-dimethylbutan-2-yl)-5-(2-methylpropyl)imidazolidin-4-one
CID 104830706
2-(4-chlorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]imidazolidin-4-one
CID 83237127
3,5-ditert-butyl-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridine-2,4-dione
CID 59067699
1,4-ditert-butylpiperidine-2,6-dione
CID 23591871

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one (CID 139494928) is 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one is CC(C)(C)N1CNC2NNNC2C1=O.
What is the InChIKey of 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GPBIBOVOYWDPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O/c1-8(2,3)13-4-9-6-5(7(13)14)10-12-11-6/h5-6,9-12H,4H2,1-3H3.
What are the key properties of 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one?
6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 199.26 g/mol, XLogP of -1.52, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3,3a,4,5,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 139494928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).