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

C4H2N10O4 — CID 15404132

IUPAC(E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene
SMILESO=[N+]([O-])c1ncn(/N=N/n2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C4H2N10O4/c15-13(16)3-5-1-11(7-3)9-10-12-2-6-4(8-12)14(17)18/h1-2H/b10-9+
InChIKeySDEGKBWQNHWWLL-MDZDMXLPSA-N
MW254.13 g/mol
LogP-0.64
Rot. Bonds4

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

(E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene (PubChem CID 15404132) has the molecular formula C4H2N10O4 and a molecular weight of 254.13 g/mol. Its IUPAC name is (E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene.

Molecular Properties

Compound Name(E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene
PubChem CID15404132
Molecular FormulaC4H2N10O4
Molecular Weight254.13 g/mol
Exact Mass254.03
IUPAC Name(E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene
SMILESO=[N+]([O-])c1ncn(/N=N/n2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C4H2N10O4/c15-13(16)3-5-1-11(7-3)9-10-12-2-6-4(8-12)14(17)18/h1-2H/b10-9+
InChIKeySDEGKBWQNHWWLL-MDZDMXLPSA-N
XLogP-0.64
TPSA172.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.13
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of (E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene?
The IUPAC name of (E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene (CID 15404132) is (E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene.
What is the SMILES notation for (E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene?
The canonical SMILES for (E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene is O=[N+]([O-])c1ncn(/N=N/n2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of (E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene?
The InChIKey is SDEGKBWQNHWWLL-MDZDMXLPSA-N. The full InChI is InChI=1S/C4H2N10O4/c15-13(16)3-5-1-11(7-3)9-10-12-2-6-4(8-12)14(17)18/h1-2H/b10-9+.
What are the key properties of (E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene?
(E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene has a molecular weight of 254.13 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-bis(3-nitro-1,2,4-triazol-1-yl)diazene is sourced from PubChem (CID 15404132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).