3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

C9H9N7O2 — CID 6070487

IUPAC3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N7O2/c10-15-6-12-14-9(15)13-11-5-7-3-1-2-4-8(7)16(17)18/h1-6H,10H2,(H,13,14)/b11-5-
InChIKeyLEYDGVHCTIECTP-WZUFQYTHSA-N
MW247.22 g/mol
LogP0.35
Rot. Bonds4

About 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 6070487) has the molecular formula C9H9N7O2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID6070487
Molecular FormulaC9H9N7O2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N7O2/c10-15-6-12-14-9(15)13-11-5-7-3-1-2-4-8(7)16(17)18/h1-6H,10H2,(H,13,14)/b11-5-
InChIKeyLEYDGVHCTIECTP-WZUFQYTHSA-N
XLogP0.35
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171700457
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466
3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 73253730
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 92534203
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 171980587
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenol
CID 137089110
3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 51682471
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038

Frequently Asked Questions

What is the IUPAC name of 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 6070487) is 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is Nn1cnnc1N/N=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is LEYDGVHCTIECTP-WZUFQYTHSA-N. The full InChI is InChI=1S/C9H9N7O2/c10-15-6-12-14-9(15)13-11-5-7-3-1-2-4-8(7)16(17)18/h1-6H,10H2,(H,13,14)/b11-5-.
What are the key properties of 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 247.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 6070487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).