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

C23H15ClF2N4OS — CID 6418312

IUPAC2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H15ClF2N4OS/c24-16-2-1-3-19(12-16)27-20(31)13-32-23-28-21(14-4-8-17(25)9-5-14)22(29-30-23)15-6-10-18(26)11-7-15/h1-12H,13H2,(H,27,31)
InChIKeyWEPYCLYFTTYANY-UHFFFAOYSA-N
MW468.92 g/mol
LogP5.87
Rot. Bonds6

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

2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 6418312) has the molecular formula C23H15ClF2N4OS and a molecular weight of 468.92 g/mol. Its IUPAC name is 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID6418312
Molecular FormulaC23H15ClF2N4OS
Molecular Weight468.92 g/mol
Exact Mass468.06
IUPAC Name2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H15ClF2N4OS/c24-16-2-1-3-19(12-16)27-20(31)13-32-23-28-21(14-4-8-17(25)9-5-14)22(29-30-23)15-6-10-18(26)11-7-15/h1-12H,13H2,(H,27,31)
InChIKeyWEPYCLYFTTYANY-UHFFFAOYSA-N
XLogP5.87
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 6407198
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583
N-(3-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467403
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 6404294
N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6418609
N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 969622
N-(3-chlorophenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 126390491
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
N-(3-chlorophenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 9055593
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
N-(3-chlorophenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 4240103

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 6418312) is 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is WEPYCLYFTTYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N4OS/c24-16-2-1-3-19(12-16)27-20(31)13-32-23-28-21(14-4-8-17(25)9-5-14)22(29-30-23)15-6-10-18(26)11-7-15/h1-12H,13H2,(H,27,31).
What are the key properties of 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 468.92 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 6418312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).