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

C6H16N18O6 — CID 139179196

IUPAC(hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide
SMILESNNC(=O)N[NH3+].NNC(=O)N[NH3+].O=[N+]([O-])[N-]c1nc(-c2n[nH]c([N-][N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C4H2N10O4.2CH6N4O/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18;2*2-4-1(6)5-3/h(H2-2,5,6,7,8,9,10,11,12);2*2-3H2,(H2,4,5,6)/q-2;;/p+2
InChIKeyJRYAZDVGOFPVJR-UHFFFAOYSA-P
MW436.31 g/mol
LogP-5.38
Rot. Bonds5

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

(hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide (PubChem CID 139179196) has the molecular formula C6H16N18O6 and a molecular weight of 436.31 g/mol. Its IUPAC name is (hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide.

Molecular Properties

Compound Name(hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide
PubChem CID139179196
Molecular FormulaC6H16N18O6
Molecular Weight436.31 g/mol
Exact Mass436.15
IUPAC Name(hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide
SMILESNNC(=O)N[NH3+].NNC(=O)N[NH3+].O=[N+]([O-])[N-]c1nc(-c2n[nH]c([N-][N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C4H2N10O4.2CH6N4O/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18;2*2-4-1(6)5-3/h(H2-2,5,6,7,8,9,10,11,12);2*2-3H2,(H2,4,5,6)/q-2;;/p+2
InChIKeyJRYAZDVGOFPVJR-UHFFFAOYSA-P
XLogP-5.38
TPSA387.20 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.31
LogP ≤ 5-5.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide?
The IUPAC name of (hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide (CID 139179196) is (hydrazinecarbonylamino)azanium;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 (hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide?
The canonical SMILES for (hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide is NNC(=O)N[NH3+].NNC(=O)N[NH3+].O=[N+]([O-])[N-]c1nc(-c2n[nH]c([N-][N+](=O)[O-])n2)n[nH]1.
What is the InChIKey of (hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide?
The InChIKey is JRYAZDVGOFPVJR-UHFFFAOYSA-P. The full InChI is InChI=1S/C4H2N10O4.2CH6N4O/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18;2*2-4-1(6)5-3/h(H2-2,5,6,7,8,9,10,11,12);2*2-3H2,(H2,4,5,6)/q-2;;/p+2.
What are the key properties of (hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide?
(hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide has a molecular weight of 436.31 g/mol, XLogP of -5.38, 5 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (hydrazinecarbonylamino)azanium;nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]azanide is sourced from PubChem (CID 139179196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).