2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol

C9H8BrN7O3 — CID 171980587

IUPAC2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
SMILESNn1cnnc1N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H8BrN7O3/c10-7-2-6(17(19)20)1-5(8(7)18)3-12-14-9-15-13-4-16(9)11/h1-4,18H,11H2,(H,14,15)/b12-3+
InChIKeyFUHGEIFHQRADEW-KGVSQERTSA-N
MW342.11 g/mol
LogP0.81
Rot. Bonds4

About 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol

2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol (PubChem CID 171980587) has the molecular formula C9H8BrN7O3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
PubChem CID171980587
Molecular FormulaC9H8BrN7O3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Name2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
SMILESNn1cnnc1N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H8BrN7O3/c10-7-2-6(17(19)20)1-5(8(7)18)3-12-14-9-15-13-4-16(9)11/h1-4,18H,11H2,(H,14,15)/b12-3+
InChIKeyFUHGEIFHQRADEW-KGVSQERTSA-N
XLogP0.81
TPSA144.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
CID 137060009
2-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 136767839
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 135501463
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenol
CID 137089110
3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171700457
3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529853
2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135615412

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol?
The IUPAC name of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol (CID 171980587) is 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol.
What is the SMILES notation for 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol?
The canonical SMILES for 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol is Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol?
The InChIKey is FUHGEIFHQRADEW-KGVSQERTSA-N. The full InChI is InChI=1S/C9H8BrN7O3/c10-7-2-6(17(19)20)1-5(8(7)18)3-12-14-9-15-13-4-16(9)11/h1-4,18H,11H2,(H,14,15)/b12-3+.
What are the key properties of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol?
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol has a molecular weight of 342.11 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol is sourced from PubChem (CID 171980587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).