2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride

C9H9Br2ClN6O — CID 135511007

IUPAC2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H8Br2N6O.ClH/c10-6-1-5(8(18)7(11)2-6)3-13-15-9-16-14-4-17(9)12;/h1-4,18H,12H2,(H,15,16);1H/b13-3+;
InChIKeySNDBUJJWVFFMOR-QPZBGDMRSA-N
MW412.47 g/mol
LogP2.09
Rot. Bonds3

About 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride

2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride (PubChem CID 135511007) has the molecular formula C9H9Br2ClN6O and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride
PubChem CID135511007
Molecular FormulaC9H9Br2ClN6O
Molecular Weight412.47 g/mol
Exact Mass409.89
IUPAC Name2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H8Br2N6O.ClH/c10-6-1-5(8(18)7(11)2-6)3-13-15-9-16-14-4-17(9)12;/h1-4,18H,12H2,(H,15,16);1H/b13-3+;
InChIKeySNDBUJJWVFFMOR-QPZBGDMRSA-N
XLogP2.09
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.09
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

2,4-Dibromo-6-(((3,5-dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135449602
2,4-dibromo-6-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 4552200
2-bromo-6-[(E)-(1H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135635856
4-bromo-2-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135569092
2-bromo-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 156016095
2,4-Dibromo-6-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135563568
4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135458836
2-bromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 950372
2,4-Dibromo-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 668420
2,4-dibromo-6-[(E)-(1H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135421767
4-Bromo-2-(1,2,4-triazol-4-yliminomethyl)phenol
CID 668416
2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 135452089

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride?
The IUPAC name of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride (CID 135511007) is 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride.
What is the SMILES notation for 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride?
The canonical SMILES for 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride is Cl.Nn1cnnc1N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride?
The InChIKey is SNDBUJJWVFFMOR-QPZBGDMRSA-N. The full InChI is InChI=1S/C9H8Br2N6O.ClH/c10-6-1-5(8(18)7(11)2-6)3-13-15-9-16-14-4-17(9)12;/h1-4,18H,12H2,(H,15,16);1H/b13-3+;.
What are the key properties of 2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride?
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol;hydrochloride has a molecular weight of 412.47 g/mol, XLogP of 2.09, 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]-4,6-dibromophenol;hydrochloride is sourced from PubChem (CID 135511007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).