4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride

C12H17BrCl2N6O2 — CID 163331201

IUPAC4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride
SMILESCCc1nnc(N/N=C/c2cc(Br)c(O)c(OC)c2)n1N.Cl.Cl
InChIInChI=1S/C12H15BrN6O2.2ClH/c1-3-10-16-18-12(19(10)14)17-15-6-7-4-8(13)11(20)9(5-7)21-2;;/h4-6,20H,3,14H2,1-2H3,(H,17,18);2*1H/b15-6+;;
InChIKeyKLGSDJLVNZNHCW-TXJBSHFTSA-N
MW428.12 g/mol
LogP2.32
Rot. Bonds5

About 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride

4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride (PubChem CID 163331201) has the molecular formula C12H17BrCl2N6O2 and a molecular weight of 428.12 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride.

Molecular Properties

Compound Name4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride
PubChem CID163331201
Molecular FormulaC12H17BrCl2N6O2
Molecular Weight428.12 g/mol
Exact Mass426.00
IUPAC Name4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride
SMILESCCc1nnc(N/N=C/c2cc(Br)c(O)c(OC)c2)n1N.Cl.Cl
InChIInChI=1S/C12H15BrN6O2.2ClH/c1-3-10-16-18-12(19(10)14)17-15-6-7-4-8(13)11(20)9(5-7)21-2;;/h4-6,20H,3,14H2,1-2H3,(H,17,18);2*1H/b15-6+;;
InChIKeyKLGSDJLVNZNHCW-TXJBSHFTSA-N
XLogP2.32
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.12
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol
CID 4682377
3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 21230362
5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
CID 73449418
[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride
CID 53352448
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135890939
3-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 135579888
2-bromo-6-methoxy-4-[(Z)-[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]phenol
CID 137031249
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride?
The IUPAC name of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride (CID 163331201) is 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride.
What is the SMILES notation for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride?
The canonical SMILES for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride is CCc1nnc(N/N=C/c2cc(Br)c(O)c(OC)c2)n1N.Cl.Cl.
What is the InChIKey of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride?
The InChIKey is KLGSDJLVNZNHCW-TXJBSHFTSA-N. The full InChI is InChI=1S/C12H15BrN6O2.2ClH/c1-3-10-16-18-12(19(10)14)17-15-6-7-4-8(13)11(20)9(5-7)21-2;;/h4-6,20H,3,14H2,1-2H3,(H,17,18);2*1H/b15-6+;;.
What are the key properties of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride?
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride has a molecular weight of 428.12 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride is sourced from PubChem (CID 163331201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).