3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine

C9H12N4 — CID 59825854

IUPAC3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCC(C)(C)c1nnc2ncccn12
InChIInChI=1S/C9H12N4/c1-9(2,3)7-11-12-8-10-5-4-6-13(7)8/h4-6H,1-3H3
InChIKeyQXXBGKKEBAANCB-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.42
Rot. Bonds

About 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine

3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 59825854) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID59825854
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCC(C)(C)c1nnc2ncccn12
InChIInChI=1S/C9H12N4/c1-9(2,3)7-11-12-8-10-5-4-6-13(7)8/h4-6H,1-3H3
InChIKeyQXXBGKKEBAANCB-UHFFFAOYSA-N
XLogP1.42
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 59825854) is 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine is CC(C)(C)c1nnc2ncccn12.
What is the InChIKey of 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is QXXBGKKEBAANCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-9(2,3)7-11-12-8-10-5-4-6-13(7)8/h4-6H,1-3H3.
What are the key properties of 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 176.22 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 59825854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).