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

C23H24F2N4OS — CID 6418340

IUPAC2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)Sc1nnc(-c2cccc(F)c2)c(-c2cccc(F)c2)n1
InChIInChI=1S/C23H24F2N4OS/c1-3-5-12-26-22(30)19(4-2)31-23-27-20(15-8-6-10-17(24)13-15)21(28-29-23)16-9-7-11-18(25)14-16/h6-11,13-14,19H,3-5,12H2,1-2H3,(H,26,30)
InChIKeyGSBZSXNFPVMIHO-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.27
Rot. Bonds9

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

2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide (PubChem CID 6418340) has the molecular formula C23H24F2N4OS and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide
PubChem CID6418340
Molecular FormulaC23H24F2N4OS
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)Sc1nnc(-c2cccc(F)c2)c(-c2cccc(F)c2)n1
InChIInChI=1S/C23H24F2N4OS/c1-3-5-12-26-22(30)19(4-2)31-23-27-20(15-8-6-10-17(24)13-15)21(28-29-23)16-9-7-11-18(25)14-16/h6-11,13-14,19H,3-5,12H2,1-2H3,(H,26,30)
InChIKeyGSBZSXNFPVMIHO-UHFFFAOYSA-N
XLogP5.27
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
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 2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide?
The IUPAC name of 2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide (CID 6418340) is 2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide.
What is the SMILES notation for 2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide?
The canonical SMILES for 2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide is CCCCNC(=O)C(CC)Sc1nnc(-c2cccc(F)c2)c(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide?
The InChIKey is GSBZSXNFPVMIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4OS/c1-3-5-12-26-22(30)19(4-2)31-23-27-20(15-8-6-10-17(24)13-15)21(28-29-23)16-9-7-11-18(25)14-16/h6-11,13-14,19H,3-5,12H2,1-2H3,(H,26,30).
What are the key properties of 2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide?
2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide has a molecular weight of 442.54 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(3-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide is sourced from PubChem (CID 6418340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).