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

C8H11N5O — CID 146312179

IUPAC3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)n1nnc2c(=O)[nH]cnc21
InChIInChI=1S/C8H11N5O/c1-8(2,3)13-6-5(11-12-13)7(14)10-4-9-6/h4H,1-3H3,(H,9,10,14)
InChIKeyMMXJMPGKRFXGTE-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.27
Rot. Bonds

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

3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 146312179) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID146312179
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)n1nnc2c(=O)[nH]cnc21
InChIInChI=1S/C8H11N5O/c1-8(2,3)13-6-5(11-12-13)7(14)10-4-9-6/h4H,1-3H3,(H,9,10,14)
InChIKeyMMXJMPGKRFXGTE-UHFFFAOYSA-N
XLogP0.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 146312179) is 3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)(C)n1nnc2c(=O)[nH]cnc21.
What is the InChIKey of 3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MMXJMPGKRFXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c1-8(2,3)13-6-5(11-12-13)7(14)10-4-9-6/h4H,1-3H3,(H,9,10,14).
What are the key properties of 3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 193.21 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 146312179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).