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

C16H11ClN6O — CID 135726317

IUPAC2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESOc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C16H11ClN6O/c17-10-5-6-12-11(7-10)14-15(19-12)20-16(23-21-14)22-18-8-9-3-1-2-4-13(9)24/h1-8,24H,(H2,19,20,22,23)/b18-8+
InChIKeyOLCMHFPQDMDLQR-QGMBQPNBSA-N
MW338.76 g/mol
LogP3.31
Rot. Bonds3

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

2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (PubChem CID 135726317) has the molecular formula C16H11ClN6O and a molecular weight of 338.76 g/mol. Its IUPAC name is 2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
PubChem CID135726317
Molecular FormulaC16H11ClN6O
Molecular Weight338.76 g/mol
Exact Mass338.07
IUPAC Name2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESOc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C16H11ClN6O/c17-10-5-6-12-11(7-10)14-15(19-12)20-16(23-21-14)22-18-8-9-3-1-2-4-13(9)24/h1-8,24H,(H2,19,20,22,23)/b18-8+
InChIKeyOLCMHFPQDMDLQR-QGMBQPNBSA-N
XLogP3.31
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (CID 135726317) is 2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is Oc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1ccc(Cl)cc12.
What is the InChIKey of 2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The InChIKey is OLCMHFPQDMDLQR-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H11ClN6O/c17-10-5-6-12-11(7-10)14-15(19-12)20-16(23-21-14)22-18-8-9-3-1-2-4-13(9)24/h1-8,24H,(H2,19,20,22,23)/b18-8+.
What are the key properties of 2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol has a molecular weight of 338.76 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135726317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).