(E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene

C6H2N18O4 — CID 139178749

IUPAC(E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene
SMILESO=[N+]([O-])c1nc(/N=N/c2nc([N+](=O)[O-])nn2-c2nn[nH]n2)n(-c2nn[nH]n2)n1
InChIInChI=1S/C6H2N18O4/c25-23(26)3-7-1(21(15-3)5-11-17-18-12-5)9-10-2-8-4(24(27)28)16-22(2)6-13-19-20-14-6/h(H,11,12,17,18)(H,13,14,19,20)/b10-9+
InChIKeyQTQWFRXFFMTPCS-MDZDMXLPSA-N
MW390.20 g/mol
LogP-1.89
Rot. Bonds6

About (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene

(E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene (PubChem CID 139178749) has the molecular formula C6H2N18O4 and a molecular weight of 390.20 g/mol. Its IUPAC name is (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene.

Molecular Properties

Compound Name(E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene
PubChem CID139178749
Molecular FormulaC6H2N18O4
Molecular Weight390.20 g/mol
Exact Mass390.05
IUPAC Name(E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene
SMILESO=[N+]([O-])c1nc(/N=N/c2nc([N+](=O)[O-])nn2-c2nn[nH]n2)n(-c2nn[nH]n2)n1
InChIInChI=1S/C6H2N18O4/c25-23(26)3-7-1(21(15-3)5-11-17-18-12-5)9-10-2-8-4(24(27)28)16-22(2)6-13-19-20-14-6/h(H,11,12,17,18)(H,13,14,19,20)/b10-9+
InChIKeyQTQWFRXFFMTPCS-MDZDMXLPSA-N
XLogP-1.89
TPSA281.34 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.20
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2H-tetrazole;hydroiodide
CID 159499881
sodium;hydride;5-nitro-2H-tetrazole
CID 173097476
1-methyltetrazole;5-nitro-2H-tetrazole
CID 146465693
N-nitro-2H-tetrazole-5-carboxamide
CID 170844684
N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2H-tetrazol-5-yl)acetamide
CID 4694736
1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
CID 3322778
5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
CID 12574278
iron(3+);oxygen(2-);2H-tetrazol-5-amine;nitrate
CID 161287015
7,8-dinitro-3-(2H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
CID 175847416
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265
5-imino-1-(2H-tetrazol-5-yl)-1,2,4-triazole-3,4-diamine
CID 133188548
tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide
CID 131735307

Frequently Asked Questions

What is the IUPAC name of (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene?
The IUPAC name of (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene (CID 139178749) is (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene.
What is the SMILES notation for (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene?
The canonical SMILES for (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene is O=[N+]([O-])c1nc(/N=N/c2nc([N+](=O)[O-])nn2-c2nn[nH]n2)n(-c2nn[nH]n2)n1.
What is the InChIKey of (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene?
The InChIKey is QTQWFRXFFMTPCS-MDZDMXLPSA-N. The full InChI is InChI=1S/C6H2N18O4/c25-23(26)3-7-1(21(15-3)5-11-17-18-12-5)9-10-2-8-4(24(27)28)16-22(2)6-13-19-20-14-6/h(H,11,12,17,18)(H,13,14,19,20)/b10-9+.
What are the key properties of (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene?
(E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene has a molecular weight of 390.20 g/mol, XLogP of -1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-bis[5-nitro-2-(2H-tetrazol-5-yl)-1,2,4-triazol-3-yl]diazene is sourced from PubChem (CID 139178749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).