4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol

C11H12Br2N6O2 — CID 4682377

IUPAC4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol
SMILESCCc1nnc(NN=Cc2cc(Br)c(O)c(Br)c2O)n1N
InChIInChI=1S/C11H12Br2N6O2/c1-2-7-16-18-11(19(7)14)17-15-4-5-3-6(12)10(21)8(13)9(5)20/h3-4,20-21H,2,14H2,1H3,(H,17,18)
InChIKeyYCAIQAWGQPHNLS-UHFFFAOYSA-N
MW420.07 g/mol
LogP1.94
Rot. Bonds4

About 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol

4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol (PubChem CID 4682377) has the molecular formula C11H12Br2N6O2 and a molecular weight of 420.07 g/mol. Its IUPAC name is 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol.

Molecular Properties

Compound Name4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol
PubChem CID4682377
Molecular FormulaC11H12Br2N6O2
Molecular Weight420.07 g/mol
Exact Mass417.94
IUPAC Name4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol
SMILESCCc1nnc(NN=Cc2cc(Br)c(O)c(Br)c2O)n1N
InChIInChI=1S/C11H12Br2N6O2/c1-2-7-16-18-11(19(7)14)17-15-4-5-3-6(12)10(21)8(13)9(5)20/h3-4,20-21H,2,14H2,1H3,(H,17,18)
InChIKeyYCAIQAWGQPHNLS-UHFFFAOYSA-N
XLogP1.94
TPSA121.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.07
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride
CID 163331201
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135890939
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
2,4-dibromo-6-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,3-diol
CID 136874160
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
CID 53297674
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
CID 98004951
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 135501463
2-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 136767839
5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 90486004
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pentanamide
CID 136712213
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 3706449

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol?
The IUPAC name of 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol (CID 4682377) is 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol.
What is the SMILES notation for 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol?
The canonical SMILES for 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol is CCc1nnc(NN=Cc2cc(Br)c(O)c(Br)c2O)n1N.
What is the InChIKey of 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol?
The InChIKey is YCAIQAWGQPHNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N6O2/c1-2-7-16-18-11(19(7)14)17-15-4-5-3-6(12)10(21)8(13)9(5)20/h3-4,20-21H,2,14H2,1H3,(H,17,18).
What are the key properties of 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol?
4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol has a molecular weight of 420.07 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol is sourced from PubChem (CID 4682377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).