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

C23H16ClFN4OS — CID 6416583

IUPACN-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C23H16ClFN4OS/c24-17-11-12-19(18(25)13-17)26-20(30)14-31-23-27-21(15-7-3-1-4-8-15)22(28-29-23)16-9-5-2-6-10-16/h1-13H,14H2,(H,26,30)
InChIKeyCJEIEZWYJAXLQH-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.73
Rot. Bonds6

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

N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 6416583) has the molecular formula C23H16ClFN4OS and a molecular weight of 450.93 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID6416583
Molecular FormulaC23H16ClFN4OS
Molecular Weight450.93 g/mol
Exact Mass450.07
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C23H16ClFN4OS/c24-17-11-12-19(18(25)13-17)26-20(30)14-31-23-27-21(15-7-3-1-4-8-15)22(28-29-23)16-9-5-2-6-10-16/h1-13H,14H2,(H,26,30)
InChIKeyCJEIEZWYJAXLQH-UHFFFAOYSA-N
XLogP5.73
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 6418312
N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 16597298
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416597
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3151668
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 23804204
N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6418609
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 6411915
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 4041383

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 6416583) is N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is CJEIEZWYJAXLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4OS/c24-17-11-12-19(18(25)13-17)26-20(30)14-31-23-27-21(15-7-3-1-4-8-15)22(28-29-23)16-9-5-2-6-10-16/h1-13H,14H2,(H,26,30).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 450.93 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6416583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).