2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine

C4H4N8O2 — CID 136711092

IUPAC2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine
SMILESNc1[n+]([O-])nc(-n2cncn2)n[n+]1[O-]
InChIInChI=1S/C4H4N8O2/c5-3-11(13)8-4(9-12(3)14)10-2-6-1-7-10/h1-2H,5H2
InChIKeyDKUJWCORIBWDLH-UHFFFAOYSA-N
MW196.13 g/mol
LogP-3.09
Rot. Bonds1

About 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine

2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine (PubChem CID 136711092) has the molecular formula C4H4N8O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine.

Molecular Properties

Compound Name2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine
PubChem CID136711092
Molecular FormulaC4H4N8O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC Name2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine
SMILESNc1[n+]([O-])nc(-n2cncn2)n[n+]1[O-]
InChIInChI=1S/C4H4N8O2/c5-3-11(13)8-4(9-12(3)14)10-2-6-1-7-10/h1-2H,5H2
InChIKeyDKUJWCORIBWDLH-UHFFFAOYSA-N
XLogP-3.09
TPSA136.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-(1,2,4-triazol-1-yl)pyrimidine
CID 116649073
4-(4-bromopyrazol-1-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853993
4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline
CID 53414741
4-morpholin-4-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80767719
2-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80766436
4-(3,5-dimethylpyrazol-1-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80852867
4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 107784918
4-N-methyl-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80774894
4-propylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80886795
4-propoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853858
3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 80841727
1-[4-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 80751563

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine?
The IUPAC name of 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine (CID 136711092) is 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine.
What is the SMILES notation for 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine?
The canonical SMILES for 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine is Nc1[n+]([O-])nc(-n2cncn2)n[n+]1[O-].
What is the InChIKey of 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine?
The InChIKey is DKUJWCORIBWDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N8O2/c5-3-11(13)8-4(9-12(3)14)10-2-6-1-7-10/h1-2H,5H2.
What are the key properties of 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine?
2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine has a molecular weight of 196.13 g/mol, XLogP of -3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine is sourced from PubChem (CID 136711092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).