nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide

C4H2N10O4-2 — CID 139114667

IUPACnitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide
SMILESO=[N+]([O-])[N-]c1nc(-c2n[nH]c([N-][N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C4H2N10O4/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18/h(H2-2,5,6,7,8,9,10,11,12)/q-2
InChIKeyAQDNAUNDPVJULI-UHFFFAOYSA-N
MW254.13 g/mol
LogP-0.02
Rot. Bonds5

About nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide

nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide (PubChem CID 139114667) has the molecular formula C4H2N10O4-2 and a molecular weight of 254.13 g/mol. Its IUPAC name is nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide.

Molecular Properties

Compound Namenitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide
PubChem CID139114667
Molecular FormulaC4H2N10O4-2
Molecular Weight254.13 g/mol
Exact Mass254.03
IUPAC Namenitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide
SMILESO=[N+]([O-])[N-]c1nc(-c2n[nH]c([N-][N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C4H2N10O4/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18/h(H2-2,5,6,7,8,9,10,11,12)/q-2
InChIKeyAQDNAUNDPVJULI-UHFFFAOYSA-N
XLogP-0.02
TPSA197.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide
CID 177468841
nitro(1H-1,2,4-triazol-5-yl)azanide
CID 139094407
sodium;3,5-dinitro-1H-1,2,4-triazole;hydride
CID 173200248
3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole
CID 136798500
5-nitro-2H-tetrazole;hydroiodide
CID 159499881
(E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene
CID 177464039
sodium;hydride;5-nitro-2H-tetrazole
CID 173097476
barium(2+);cobalt(2+);hydride;dinitrate
CID 174947052
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118

Frequently Asked Questions

What is the IUPAC name of nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide?
The IUPAC name of nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide (CID 139114667) is nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide.
What is the SMILES notation for nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide?
The canonical SMILES for nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide is O=[N+]([O-])[N-]c1nc(-c2n[nH]c([N-][N+](=O)[O-])n2)n[nH]1.
What is the InChIKey of nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide?
The InChIKey is AQDNAUNDPVJULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N10O4/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18/h(H2-2,5,6,7,8,9,10,11,12)/q-2.
What are the key properties of nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide?
nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide has a molecular weight of 254.13 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide is sourced from PubChem (CID 139114667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).