8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one

C7H12N7O+ — CID 74636015

IUPAC8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one
SMILESCC(C)(C)c1n[n+]2[nH]nnc2n(N)c1=O
InChIInChI=1S/C7H11N7O/c1-7(2,3)4-5(15)13(8)6-9-11-12-14(6)10-4/h8H2,1-3H3/p+1
InChIKeyNOAQIMMISBEIEV-UHFFFAOYSA-O
MW210.22 g/mol
LogP-1.89
Rot. Bonds

About 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one

8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one (PubChem CID 74636015) has the molecular formula C7H12N7O+ and a molecular weight of 210.22 g/mol. Its IUPAC name is 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one.

Molecular Properties

Compound Name8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one
PubChem CID74636015
Molecular FormulaC7H12N7O+
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Name8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one
SMILESCC(C)(C)c1n[n+]2[nH]nnc2n(N)c1=O
InChIInChI=1S/C7H11N7O/c1-7(2,3)4-5(15)13(8)6-9-11-12-14(6)10-4/h8H2,1-3H3/p+1
InChIKeyNOAQIMMISBEIEV-UHFFFAOYSA-O
XLogP-1.89
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one?
The IUPAC name of 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one (CID 74636015) is 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one.
What is the SMILES notation for 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one?
The canonical SMILES for 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one is CC(C)(C)c1n[n+]2[nH]nnc2n(N)c1=O.
What is the InChIKey of 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one?
The InChIKey is NOAQIMMISBEIEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N7O/c1-7(2,3)4-5(15)13(8)6-9-11-12-14(6)10-4/h8H2,1-3H3/p+1.
What are the key properties of 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one?
8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one has a molecular weight of 210.22 g/mol, XLogP of -1.89, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one is sourced from PubChem (CID 74636015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).