2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

C23H17FN4OS — CID 6403033

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(F)cc1
InChIInChI=1S/C23H17FN4OS/c24-18-11-13-19(14-12-18)25-20(29)15-30-23-26-21(16-7-3-1-4-8-16)22(27-28-23)17-9-5-2-6-10-17/h1-14H,15H2,(H,25,29)
InChIKeyRJMDDEPBMLUISJ-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.08
Rot. Bonds6

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 6403033) has the molecular formula C23H17FN4OS and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID6403033
Molecular FormulaC23H17FN4OS
Molecular Weight416.48 g/mol
Exact Mass416.11
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(F)cc1
InChIInChI=1S/C23H17FN4OS/c24-18-11-13-19(14-12-18)25-20(29)15-30-23-26-21(16-7-3-1-4-8-16)22(27-28-23)17-9-5-2-6-10-17/h1-14H,15H2,(H,25,29)
InChIKeyRJMDDEPBMLUISJ-UHFFFAOYSA-N
XLogP5.08
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 6403033) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is RJMDDEPBMLUISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4OS/c24-18-11-13-19(14-12-18)25-20(29)15-30-23-26-21(16-7-3-1-4-8-16)22(27-28-23)17-9-5-2-6-10-17/h1-14H,15H2,(H,25,29).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 416.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 6403033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).