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

C11H13BrN6O2 — CID 135501448

IUPAC4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol
SMILESCCc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N
InChIInChI=1S/C11H13BrN6O2/c1-2-10-15-17-11(18(10)13)16-14-5-6-3-7(12)9(20)4-8(6)19/h3-5,19-20H,2,13H2,1H3,(H,16,17)/b14-5+
InChIKeyLYZYLQZJMFJEET-LHHJGKSTSA-N
MW341.17 g/mol
LogP1.17
Rot. Bonds4

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

4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol (PubChem CID 135501448) has the molecular formula C11H13BrN6O2 and a molecular weight of 341.17 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol
PubChem CID135501448
Molecular FormulaC11H13BrN6O2
Molecular Weight341.17 g/mol
Exact Mass340.03
IUPAC Name4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol
SMILESCCc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N
InChIInChI=1S/C11H13BrN6O2/c1-2-10-15-17-11(18(10)13)16-14-5-6-3-7(12)9(20)4-8(6)19/h3-5,19-20H,2,13H2,1H3,(H,16,17)/b14-5+
InChIKeyLYZYLQZJMFJEET-LHHJGKSTSA-N
XLogP1.17
TPSA121.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.17
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

2,4-Dibromo-6-(((3,5-dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135449602
4-Bromo-2-{[(3,5-dimethyl-4H-1,2,4-triazol-4-YL)imino]methyl}phenol
CID 135449230
2,4-Dibromo-6-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 660786
4-Bromo-2-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 760474
4-[(3,5-Dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,3-diol
CID 760492
4-[[(4-Amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol
CID 2844423
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)benzene-1,3-diol
CID 135400283
4-{(E)-[2-(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazinylidene]methyl}-5-methylbenzene-1,3-diol
CID 135582981
4-Bromo-2-(((3,5-dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135844835
2,4-dibromo-6-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135873465
4-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,3-diol
CID 136250867
4-[[(4-Amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 3258124

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol?
The IUPAC name of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol (CID 135501448) is 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol?
The canonical SMILES for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol is CCc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N.
What is the InChIKey of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol?
The InChIKey is LYZYLQZJMFJEET-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H13BrN6O2/c1-2-10-15-17-11(18(10)13)16-14-5-6-3-7(12)9(20)4-8(6)19/h3-5,19-20H,2,13H2,1H3,(H,16,17)/b14-5+.
What are the key properties of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol?
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromobenzene-1,3-diol has a molecular weight of 341.17 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 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]-6-bromobenzene-1,3-diol is sourced from PubChem (CID 135501448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).