2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol

C17H13ClN6O — CID 45037627

IUPAC2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCn1c2ccccc2c2nnc(N/N=C/c3cccc(O)c3Cl)nc21
InChIInChI=1S/C17H13ClN6O/c1-24-12-7-3-2-6-11(12)15-16(24)20-17(23-21-15)22-19-9-10-5-4-8-13(25)14(10)18/h2-9,25H,1H3,(H,20,22,23)/b19-9+
InChIKeyFTNXYBYXOLEJPH-DJKKODMXSA-N
MW352.79 g/mol
LogP3.32
Rot. Bonds3

About 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol

2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (PubChem CID 45037627) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
PubChem CID45037627
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCn1c2ccccc2c2nnc(N/N=C/c3cccc(O)c3Cl)nc21
InChIInChI=1S/C17H13ClN6O/c1-24-12-7-3-2-6-11(12)15-16(24)20-17(23-21-15)22-19-9-10-5-4-8-13(25)14(10)18/h2-9,25H,1H3,(H,20,22,23)/b19-9+
InChIKeyFTNXYBYXOLEJPH-DJKKODMXSA-N
XLogP3.32
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (CID 45037627) is 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is Cn1c2ccccc2c2nnc(N/N=C/c3cccc(O)c3Cl)nc21.
What is the InChIKey of 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The InChIKey is FTNXYBYXOLEJPH-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13ClN6O/c1-24-12-7-3-2-6-11(12)15-16(24)20-17(23-21-15)22-19-9-10-5-4-8-13(25)14(10)18/h2-9,25H,1H3,(H,20,22,23)/b19-9+.
What are the key properties of 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol has a molecular weight of 352.79 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 45037627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).