(NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide

C4H7N7O3 — CID 135938772

IUPAC(NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide
SMILESO=C1N[C@H]2NN/C(=N\[N+](=O)[O-])N[C@H]2N1
InChIInChI=1S/C4H7N7O3/c12-4-6-1-2(7-4)8-9-3(5-1)10-11(13)14/h1-2,8H,(H2,5,9,10)(H2,6,7,12)/t1-,2-/m0/s1
InChIKeyOWYMZGBBWJOAEU-LWMBPPNESA-N
MW201.15 g/mol
LogP-2.80
Rot. Bonds1

About (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide

(NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide (PubChem CID 135938772) has the molecular formula C4H7N7O3 and a molecular weight of 201.15 g/mol. Its IUPAC name is (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide.

Molecular Properties

Compound Name(NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide
PubChem CID135938772
Molecular FormulaC4H7N7O3
Molecular Weight201.15 g/mol
Exact Mass201.06
IUPAC Name(NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide
SMILESO=C1N[C@H]2NN/C(=N\[N+](=O)[O-])N[C@H]2N1
InChIInChI=1S/C4H7N7O3/c12-4-6-1-2(7-4)8-9-3(5-1)10-11(13)14/h1-2,8H,(H2,5,9,10)(H2,6,7,12)/t1-,2-/m0/s1
InChIKeyOWYMZGBBWJOAEU-LWMBPPNESA-N
XLogP-2.80
TPSA132.72 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 5-2.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide with MolForge

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Related Compounds

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CID 136672591
1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione
CID 23626358
(3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 7340165
5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one
CID 2771907
(NE)-N-(oxadiazinan-4-ylidene)nitramide
CID 135753905
2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione
CID 57309538
N-[5-(2-hydroxyethyl)-1,3,5-triazinan-2-ylidene]nitramide
CID 135498140
N-(1-chloro-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)nitramide
CID 71382235
4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
CID 15773209
(4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
CID 24884185
(NZ)-N-(1-methyl-2H-tetrazol-5-ylidene)nitramide
CID 177438875
2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one
CID 15040712

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide?
The IUPAC name of (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide (CID 135938772) is (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide.
What is the SMILES notation for (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide?
The canonical SMILES for (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide is O=C1N[C@H]2NN/C(=N\[N+](=O)[O-])N[C@H]2N1.
What is the InChIKey of (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide?
The InChIKey is OWYMZGBBWJOAEU-LWMBPPNESA-N. The full InChI is InChI=1S/C4H7N7O3/c12-4-6-1-2(7-4)8-9-3(5-1)10-11(13)14/h1-2,8H,(H2,5,9,10)(H2,6,7,12)/t1-,2-/m0/s1.
What are the key properties of (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide?
(NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide has a molecular weight of 201.15 g/mol, XLogP of -2.80, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide is sourced from PubChem (CID 135938772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).