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

C10H10BrN7O4 — CID 137060009

IUPAC4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
SMILESCOc1c(O)c(Br)cc(/C=N\Nc2nncn2N)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrN7O4/c1-22-9-7(18(20)21)5(2-6(11)8(9)19)3-13-15-10-16-14-4-17(10)12/h2-4,19H,12H2,1H3,(H,15,16)/b13-3-
InChIKeyIEUUKRSZNQOXIP-DXNYSGJVSA-N
MW372.14 g/mol
LogP0.82
Rot. Bonds5

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

4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol (PubChem CID 137060009) has the molecular formula C10H10BrN7O4 and a molecular weight of 372.14 g/mol. Its IUPAC name is 4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol.

Molecular Properties

Compound Name4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
PubChem CID137060009
Molecular FormulaC10H10BrN7O4
Molecular Weight372.14 g/mol
Exact Mass371.00
IUPAC Name4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
SMILESCOc1c(O)c(Br)cc(/C=N\Nc2nncn2N)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrN7O4/c1-22-9-7(18(20)21)5(2-6(11)8(9)19)3-13-15-10-16-14-4-17(10)12/h2-4,19H,12H2,1H3,(H,15,16)/b13-3-
InChIKeyIEUUKRSZNQOXIP-DXNYSGJVSA-N
XLogP0.82
TPSA153.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenol
CID 137089110
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 171980587
3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 51682471
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
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466
4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol
CID 5207005
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171700457
4-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4296551
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3818315

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol?
The IUPAC name of 4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol (CID 137060009) is 4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol.
What is the SMILES notation for 4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol?
The canonical SMILES for 4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol is COc1c(O)c(Br)cc(/C=N\Nc2nncn2N)c1[N+](=O)[O-].
What is the InChIKey of 4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol?
The InChIKey is IEUUKRSZNQOXIP-DXNYSGJVSA-N. The full InChI is InChI=1S/C10H10BrN7O4/c1-22-9-7(18(20)21)5(2-6(11)8(9)19)3-13-15-10-16-14-4-17(10)12/h2-4,19H,12H2,1H3,(H,15,16)/b13-3-.
What are the key properties of 4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol?
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol has a molecular weight of 372.14 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol is sourced from PubChem (CID 137060009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).