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

C17H20F2N4O3S3 — CID 55475752

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C17H20F2N4O3S3/c1-23-14(8-11-6-7-29(25,26)10-11)21-22-17(23)27-9-15(24)20-12-4-2-3-5-13(12)28-16(18)19/h2-5,11,16H,6-10H2,1H3,(H,20,24)
InChIKeyFANGSBLZNVAQAC-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.84
Rot. Bonds8

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

N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55475752) has the molecular formula C17H20F2N4O3S3 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55475752
Molecular FormulaC17H20F2N4O3S3
Molecular Weight462.57 g/mol
Exact Mass462.07
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C17H20F2N4O3S3/c1-23-14(8-11-6-7-29(25,26)10-11)21-22-17(23)27-9-15(24)20-12-4-2-3-5-13(12)28-16(18)19/h2-5,11,16H,6-10H2,1H3,(H,20,24)
InChIKeyFANGSBLZNVAQAC-UHFFFAOYSA-N
XLogP2.84
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 4841325
2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide
CID 5307439
N-(2-fluorophenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308647
N-(4-fluorophenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5308754
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 16296178
N-[4-(aminosulfonyl)phenyl]-2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2229104
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5007780
2-{[4-methyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 848410
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3490946
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 7665081
3-[4-Ethyl-5-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 16321912
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 70682109

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55475752) is N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CC2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FANGSBLZNVAQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S3/c1-23-14(8-11-6-7-29(25,26)10-11)21-22-17(23)27-9-15(24)20-12-4-2-3-5-13(12)28-16(18)19/h2-5,11,16H,6-10H2,1H3,(H,20,24).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.57 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55475752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).