3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride

C10H11Cl2N7O4 — CID 171700457

IUPAC3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCl.Cl.Nn1cnnc1N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9N7O4.2ClH/c11-16-4-13-15-10(16)14-12-3-6-1-8-9(21-5-20-8)2-7(6)17(18)19;;/h1-4H,5,11H2,(H,14,15);2*1H/b12-3+;;
InChIKeyKHTNHRPQJIPKQM-VELGEHSVSA-N
MW364.15 g/mol
LogP0.92
Rot. Bonds4

About 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride

3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (PubChem CID 171700457) has the molecular formula C10H11Cl2N7O4 and a molecular weight of 364.15 g/mol. Its IUPAC name is 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
PubChem CID171700457
Molecular FormulaC10H11Cl2N7O4
Molecular Weight364.15 g/mol
Exact Mass363.02
IUPAC Name3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCl.Cl.Nn1cnnc1N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9N7O4.2ClH/c11-16-4-13-15-10(16)14-12-3-6-1-8-9(21-5-20-8)2-7(6)17(18)19;;/h1-4H,5,11H2,(H,14,15);2*1H/b12-3+;;
InChIKeyKHTNHRPQJIPKQM-VELGEHSVSA-N
XLogP0.92
TPSA142.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449299
3-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 124548073
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3818315
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466
4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine
CID 2848654
(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5393185
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 171980587
3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 51682471
3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 9069299
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The IUPAC name of 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (CID 171700457) is 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride.
What is the SMILES notation for 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The canonical SMILES for 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride is Cl.Cl.Nn1cnnc1N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The InChIKey is KHTNHRPQJIPKQM-VELGEHSVSA-N. The full InChI is InChI=1S/C10H9N7O4.2ClH/c11-16-4-13-15-10(16)14-12-3-6-1-8-9(21-5-20-8)2-7(6)17(18)19;;/h1-4H,5,11H2,(H,14,15);2*1H/b12-3+;;.
What are the key properties of 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride has a molecular weight of 364.15 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride is sourced from PubChem (CID 171700457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).