4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol

C18H16N6O — CID 90988476

IUPAC4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol
SMILESCCn1c2ccccc2c2nnc(/N=N/Cc3ccc(O)cc3)nc21
InChIInChI=1S/C18H16N6O/c1-2-24-15-6-4-3-5-14(15)16-17(24)20-18(23-21-16)22-19-11-12-7-9-13(25)10-8-12/h3-10,25H,2,11H2,1H3/b22-19+
InChIKeyDKRBLWSXXZKETN-ZBJSNUHESA-N
MW332.37 g/mol
LogP3.99
Rot. Bonds4

About 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol

4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol (PubChem CID 90988476) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol
PubChem CID90988476
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol
SMILESCCn1c2ccccc2c2nnc(/N=N/Cc3ccc(O)cc3)nc21
InChIInChI=1S/C18H16N6O/c1-2-24-15-6-4-3-5-14(15)16-17(24)20-18(23-21-16)22-19-11-12-7-9-13(25)10-8-12/h3-10,25H,2,11H2,1H3/b22-19+
InChIKeyDKRBLWSXXZKETN-ZBJSNUHESA-N
XLogP3.99
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol?
The IUPAC name of 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol (CID 90988476) is 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol.
What is the SMILES notation for 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol?
The canonical SMILES for 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol is CCn1c2ccccc2c2nnc(/N=N/Cc3ccc(O)cc3)nc21.
What is the InChIKey of 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol?
The InChIKey is DKRBLWSXXZKETN-ZBJSNUHESA-N. The full InChI is InChI=1S/C18H16N6O/c1-2-24-15-6-4-3-5-14(15)16-17(24)20-18(23-21-16)22-19-11-12-7-9-13(25)10-8-12/h3-10,25H,2,11H2,1H3/b22-19+.
What are the key properties of 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol?
4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol has a molecular weight of 332.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 90988476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).