5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole

C23H17FN4S — CID 71539530

IUPAC5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole
SMILESFc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H17FN4S/c24-19-12-6-4-10-17(19)15-29-23-25-22-21(26-27-23)18-11-5-7-13-20(18)28(22)14-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyKJQCNIJHBGEUFY-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.46
Rot. Bonds5

About 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole

5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole (PubChem CID 71539530) has the molecular formula C23H17FN4S and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole
PubChem CID71539530
Molecular FormulaC23H17FN4S
Molecular Weight400.48 g/mol
Exact Mass400.12
IUPAC Name5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole
SMILESFc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H17FN4S/c24-19-12-6-4-10-17(19)15-29-23-25-22-21(26-27-23)18-11-5-7-13-20(18)28(22)14-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyKJQCNIJHBGEUFY-UHFFFAOYSA-N
XLogP5.46
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole (CID 71539530) is 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole is Fc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.
What is the InChIKey of 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole?
The InChIKey is KJQCNIJHBGEUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4S/c24-19-12-6-4-10-17(19)15-29-23-25-22-21(26-27-23)18-11-5-7-13-20(18)28(22)14-16-8-2-1-3-9-16/h1-13H,14-15H2.
What are the key properties of 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole?
5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole has a molecular weight of 400.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 71539530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).