7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione

C8H11N5S — CID 138744713

IUPAC7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione
SMILESCC(C)(C)n1cnc2c(=S)nn[nH]c21
InChIInChI=1S/C8H11N5S/c1-8(2,3)13-4-9-5-6(13)10-12-11-7(5)14/h4H,1-3H3,(H,10,11,14)
InChIKeyGGCOPAPJWRAGFU-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.64
Rot. Bonds

About 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione

7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione (PubChem CID 138744713) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione.

Molecular Properties

Compound Name7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione
PubChem CID138744713
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione
SMILESCC(C)(C)n1cnc2c(=S)nn[nH]c21
InChIInChI=1S/C8H11N5S/c1-8(2,3)13-4-9-5-6(13)10-12-11-7(5)14/h4H,1-3H3,(H,10,11,14)
InChIKeyGGCOPAPJWRAGFU-UHFFFAOYSA-N
XLogP1.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione?
The IUPAC name of 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione (CID 138744713) is 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione.
What is the SMILES notation for 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione?
The canonical SMILES for 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione is CC(C)(C)n1cnc2c(=S)nn[nH]c21.
What is the InChIKey of 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione?
The InChIKey is GGCOPAPJWRAGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-8(2,3)13-4-9-5-6(13)10-12-11-7(5)14/h4H,1-3H3,(H,10,11,14).
What are the key properties of 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione?
7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione has a molecular weight of 209.28 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione is sourced from PubChem (CID 138744713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).