7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine

C8H11N5 — CID 58332113

IUPAC7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)C1=NC=NC2=NN=NC21
InChIInChI=1S/C8H11N5/c1-8(2,3)6-5-7(10-4-9-6)12-13-11-5/h4-5H,1-3H3
InChIKeyRUAUFVPAQSXKSI-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.66
Rot. Bonds

About 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine

7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine (PubChem CID 58332113) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine
PubChem CID58332113
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)C1=NC=NC2=NN=NC21
InChIInChI=1S/C8H11N5/c1-8(2,3)6-5-7(10-4-9-6)12-13-11-5/h4-5H,1-3H3
InChIKeyRUAUFVPAQSXKSI-UHFFFAOYSA-N
XLogP1.66
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine (CID 58332113) is 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine is CC(C)(C)C1=NC=NC2=NN=NC21.
What is the InChIKey of 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine?
The InChIKey is RUAUFVPAQSXKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-8(2,3)6-5-7(10-4-9-6)12-13-11-5/h4-5H,1-3H3.
What are the key properties of 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine?
7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine has a molecular weight of 177.21 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-7aH-triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 58332113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).