4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol

C18H16N6O2 — CID 135411599

IUPAC4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4O)nnc3c2c1
InChIInChI=1S/C18H16N6O2/c1-2-10-3-6-14-13(7-10)16-17(20-14)21-18(24-22-16)23-19-9-11-4-5-12(25)8-15(11)26/h3-9,25-26H,2H2,1H3,(H2,20,21,23,24)/b19-9+
InChIKeyMMZJENFLNKIQJL-DJKKODMXSA-N
MW348.37 g/mol
LogP2.93
Rot. Bonds4

About 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135411599) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135411599
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4O)nnc3c2c1
InChIInChI=1S/C18H16N6O2/c1-2-10-3-6-14-13(7-10)16-17(20-14)21-18(24-22-16)23-19-9-11-4-5-12(25)8-15(11)26/h3-9,25-26H,2H2,1H3,(H2,20,21,23,24)/b19-9+
InChIKeyMMZJENFLNKIQJL-DJKKODMXSA-N
XLogP2.93
TPSA119.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol (CID 135411599) is 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol is CCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4O)nnc3c2c1.
What is the InChIKey of 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is MMZJENFLNKIQJL-DJKKODMXSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-2-10-3-6-14-13(7-10)16-17(20-14)21-18(24-22-16)23-19-9-11-4-5-12(25)8-15(11)26/h3-9,25-26H,2H2,1H3,(H2,20,21,23,24)/b19-9+.
What are the key properties of 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 348.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135411599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).