10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine

C26H26N4O — CID 121244910

IUPAC10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine
SMILESCCCCCCc1nc(N2c3ccccc3Oc3ccccc32)nn1-c1ccccc1
InChIInChI=1S/C26H26N4O/c1-2-3-4-8-19-25-27-26(28-30(25)20-13-6-5-7-14-20)29-21-15-9-11-17-23(21)31-24-18-12-10-16-22(24)29/h5-7,9-18H,2-4,8,19H2,1H3
InChIKeyWOQPFWFMBUTAIR-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.97
Rot. Bonds7

About 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine

10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine (PubChem CID 121244910) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine.

Molecular Properties

Compound Name10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine
PubChem CID121244910
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine
SMILESCCCCCCc1nc(N2c3ccccc3Oc3ccccc32)nn1-c1ccccc1
InChIInChI=1S/C26H26N4O/c1-2-3-4-8-19-25-27-26(28-30(25)20-13-6-5-7-14-20)29-21-15-9-11-17-23(21)31-24-18-12-10-16-22(24)29/h5-7,9-18H,2-4,8,19H2,1H3
InChIKeyWOQPFWFMBUTAIR-UHFFFAOYSA-N
XLogP6.97
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine?
The IUPAC name of 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine (CID 121244910) is 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine.
What is the SMILES notation for 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine?
The canonical SMILES for 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine is CCCCCCc1nc(N2c3ccccc3Oc3ccccc32)nn1-c1ccccc1.
What is the InChIKey of 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine?
The InChIKey is WOQPFWFMBUTAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-2-3-4-8-19-25-27-26(28-30(25)20-13-6-5-7-14-20)29-21-15-9-11-17-23(21)31-24-18-12-10-16-22(24)29/h5-7,9-18H,2-4,8,19H2,1H3.
What are the key properties of 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine?
10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine has a molecular weight of 410.52 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-hexyl-1-phenyl-1,2,4-triazol-3-yl)phenoxazine is sourced from PubChem (CID 121244910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).