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

C9H8BrClN6O — CID 135501463

IUPAC2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
SMILESNn1cnnc1N/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C9H8BrClN6O/c10-7-2-6(11)1-5(8(7)18)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16)/b13-3+
InChIKeyAWVQQAJOGRWBQR-QLKAYGNNSA-N
MW331.56 g/mol
LogP1.56
Rot. Bonds3

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

2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol (PubChem CID 135501463) has the molecular formula C9H8BrClN6O and a molecular weight of 331.56 g/mol. Its IUPAC name is 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol.

Molecular Properties

Compound Name2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
PubChem CID135501463
Molecular FormulaC9H8BrClN6O
Molecular Weight331.56 g/mol
Exact Mass329.96
IUPAC Name2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
SMILESNn1cnnc1N/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C9H8BrClN6O/c10-7-2-6(11)1-5(8(7)18)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16)/b13-3+
InChIKeyAWVQQAJOGRWBQR-QLKAYGNNSA-N
XLogP1.56
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-nitrophenol
CID 171980587
3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 24762015
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
CID 137060009
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3818315
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449299
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466
3-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 124548073
2-bromo-4-chloro-6-methanehydrazonoylphenol
CID 136503874
2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168592991
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 73253730

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol?
The IUPAC name of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol (CID 135501463) is 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol.
What is the SMILES notation for 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol?
The canonical SMILES for 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol is Nn1cnnc1N/N=C/c1cc(Cl)cc(Br)c1O.
What is the InChIKey of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol?
The InChIKey is AWVQQAJOGRWBQR-QLKAYGNNSA-N. The full InChI is InChI=1S/C9H8BrClN6O/c10-7-2-6(11)1-5(8(7)18)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16)/b13-3+.
What are the key properties of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol?
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol has a molecular weight of 331.56 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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-chlorophenol is sourced from PubChem (CID 135501463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).