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

C4H2N10O4 — CID 177464039

IUPAC(E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene
SMILESO=[N+]([O-])c1nc(/N=N/c2n[nH]c([N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C4H2N10O4/c15-13(16)3-5-1(9-11-3)7-8-2-6-4(12-10-2)14(17)18/h(H,5,9,11)(H,6,10,12)/b8-7+
InChIKeyONTREPBSCWLOKI-BQYQJAHWSA-N
MW254.13 g/mol
LogP0.15
Rot. Bonds4

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

(E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene (PubChem CID 177464039) has the molecular formula C4H2N10O4 and a molecular weight of 254.13 g/mol. Its IUPAC name is (E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene.

Molecular Properties

Compound Name(E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene
PubChem CID177464039
Molecular FormulaC4H2N10O4
Molecular Weight254.13 g/mol
Exact Mass254.03
IUPAC Name(E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene
SMILESO=[N+]([O-])c1nc(/N=N/c2n[nH]c([N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C4H2N10O4/c15-13(16)3-5-1(9-11-3)7-8-2-6-4(12-10-2)14(17)18/h(H,5,9,11)(H,6,10,12)/b8-7+
InChIKeyONTREPBSCWLOKI-BQYQJAHWSA-N
XLogP0.15
TPSA194.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

sodium;3,5-dinitro-1H-1,2,4-triazole;hydride
CID 173200248
3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole
CID 137128078
3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole
CID 136798500
2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine
CID 71946338
N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine
CID 135448368
3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole
CID 137172466
2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile
CID 136678251
N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide
CID 135414804
boric acid;bis(5-nitro-1H-1,2,4-triazole)
CID 175072074
4,7-dinitro-2H-benzotriazole
CID 54319685
2,4-dimethyl-5-nitro-1H-imidazole
CID 135554430
4-nitro-1H-pyrazole-3,5-diamine
CID 3902379

Frequently Asked Questions

What is the IUPAC name of (E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene?
The IUPAC name of (E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene (CID 177464039) is (E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene.
What is the SMILES notation for (E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene?
The canonical SMILES for (E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene is O=[N+]([O-])c1nc(/N=N/c2n[nH]c([N+](=O)[O-])n2)n[nH]1.
What is the InChIKey of (E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene?
The InChIKey is ONTREPBSCWLOKI-BQYQJAHWSA-N. The full InChI is InChI=1S/C4H2N10O4/c15-13(16)3-5-1(9-11-3)7-8-2-6-4(12-10-2)14(17)18/h(H,5,9,11)(H,6,10,12)/b8-7+.
What are the key properties of (E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene?
(E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene has a molecular weight of 254.13 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene is sourced from PubChem (CID 177464039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).