6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione

C9H12N4O2 — CID 137305471

IUPAC6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCC(C)(C)C1C(=O)Nc2ncnn2C1=O
InChIInChI=1S/C9H12N4O2/c1-9(2,3)5-6(14)12-8-10-4-11-13(8)7(5)15/h4-5H,1-3H3,(H,10,11,12,14)
InChIKeyYZUVIIGMFUVFMQ-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.53
Rot. Bonds

About 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione

6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (PubChem CID 137305471) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
PubChem CID137305471
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCC(C)(C)C1C(=O)Nc2ncnn2C1=O
InChIInChI=1S/C9H12N4O2/c1-9(2,3)5-6(14)12-8-10-4-11-13(8)7(5)15/h4-5H,1-3H3,(H,10,11,12,14)
InChIKeyYZUVIIGMFUVFMQ-UHFFFAOYSA-N
XLogP0.53
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The IUPAC name of 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (CID 137305471) is 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.
What is the SMILES notation for 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The canonical SMILES for 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is CC(C)(C)C1C(=O)Nc2ncnn2C1=O.
What is the InChIKey of 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The InChIKey is YZUVIIGMFUVFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-9(2,3)5-6(14)12-8-10-4-11-13(8)7(5)15/h4-5H,1-3H3,(H,10,11,12,14).
What are the key properties of 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione has a molecular weight of 208.22 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is sourced from PubChem (CID 137305471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).