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

C18H16N6O — CID 135411491

IUPAC4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4)nnc3c2c1
InChIInChI=1S/C18H16N6O/c1-2-11-5-8-15-14(9-11)16-17(20-15)21-18(24-22-16)23-19-10-12-3-6-13(25)7-4-12/h3-10,25H,2H2,1H3,(H2,20,21,23,24)/b19-10+
InChIKeyMTCLBHMPZLYSMI-VXLYETTFSA-N
MW332.37 g/mol
LogP3.22
Rot. Bonds4

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

4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (PubChem CID 135411491) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
PubChem CID135411491
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4)nnc3c2c1
InChIInChI=1S/C18H16N6O/c1-2-11-5-8-15-14(9-11)16-17(20-15)21-18(24-22-16)23-19-10-12-3-6-13(25)7-4-12/h3-10,25H,2H2,1H3,(H2,20,21,23,24)/b19-10+
InChIKeyMTCLBHMPZLYSMI-VXLYETTFSA-N
XLogP3.22
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]phenol?
The IUPAC name of 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (CID 135411491) is 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is CCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4)nnc3c2c1.
What is the InChIKey of 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The InChIKey is MTCLBHMPZLYSMI-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N6O/c1-2-11-5-8-15-14(9-11)16-17(20-15)21-18(24-22-16)23-19-10-12-3-6-13(25)7-4-12/h3-10,25H,2H2,1H3,(H2,20,21,23,24)/b19-10+.
What are the key properties of 4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol has a molecular weight of 332.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]phenol is sourced from PubChem (CID 135411491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).