N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H16F2N4OS2 — CID 7818559

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(SC(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C18H16F2N4OS2/c1-11-2-4-12(5-3-11)16-22-18(24-23-16)26-10-15(25)21-13-6-8-14(9-7-13)27-17(19)20/h2-9,17H,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyULIAQTKLIWDBQQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.83
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7818559) has the molecular formula C18H16F2N4OS2 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7818559
Molecular FormulaC18H16F2N4OS2
Molecular Weight406.48 g/mol
Exact Mass406.07
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(SC(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C18H16F2N4OS2/c1-11-2-4-12(5-3-11)16-22-18(24-23-16)26-10-15(25)21-13-6-8-14(9-7-13)27-17(19)20/h2-9,17H,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyULIAQTKLIWDBQQ-UHFFFAOYSA-N
XLogP4.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818616
2-[4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]acetic acid
CID 17246525
N,N-dimethyl-4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7818799
N-[4-(azepan-1-yl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582139
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 7818883
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817801
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7557040
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
N-(4-tert-butylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914417
N-(4-fluoro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25239272

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7818559) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(=O)Nc3ccc(SC(F)F)cc3)n[nH]2)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ULIAQTKLIWDBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS2/c1-11-2-4-12(5-3-11)16-22-18(24-23-16)26-10-15(25)21-13-6-8-14(9-7-13)27-17(19)20/h2-9,17H,10H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 406.48 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7818559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).