3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine

C8H13N6+ — CID 140660191

IUPAC3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine
SMILESCC(C)(C)[n+]1cnn2c(N)ncnc21
InChIInChI=1S/C8H12N6/c1-8(2,3)13-5-12-14-6(9)10-4-11-7(13)14/h4-5,9H,1-3H3/p+1
InChIKeyDDJAGKFQERCJDF-UHFFFAOYSA-O
MW193.23 g/mol
LogP-0.25
Rot. Bonds

About 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine

3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine (PubChem CID 140660191) has the molecular formula C8H13N6+ and a molecular weight of 193.23 g/mol. Its IUPAC name is 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine.

Molecular Properties

Compound Name3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine
PubChem CID140660191
Molecular FormulaC8H13N6+
Molecular Weight193.23 g/mol
Exact Mass193.12
IUPAC Name3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine
SMILESCC(C)(C)[n+]1cnn2c(N)ncnc21
InChIInChI=1S/C8H12N6/c1-8(2,3)13-5-12-14-6(9)10-4-11-7(13)14/h4-5,9H,1-3H3/p+1
InChIKeyDDJAGKFQERCJDF-UHFFFAOYSA-O
XLogP-0.25
TPSA72.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine with MolForge

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Related Compounds

N-butyl-N-methyl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-5-amine
CID 91070862
N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869162
4-N-methyl-4-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80764813
2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80768284
4-N-methyl-4-N-(2-methylbutan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80838224
5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine
CID 110178572

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine?
The IUPAC name of 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine (CID 140660191) is 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine.
What is the SMILES notation for 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine?
The canonical SMILES for 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine is CC(C)(C)[n+]1cnn2c(N)ncnc21.
What is the InChIKey of 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine?
The InChIKey is DDJAGKFQERCJDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N6/c1-8(2,3)13-5-12-14-6(9)10-4-11-7(13)14/h4-5,9H,1-3H3/p+1.
What are the key properties of 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine?
3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine has a molecular weight of 193.23 g/mol, XLogP of -0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-amine is sourced from PubChem (CID 140660191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).