2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide

C15H19F3N6O3S2 — CID 3979916

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1
InChIInChI=1S/C15H19F3N6O3S2/c1-3-23(4-2)29(26,27)11-7-5-6-10(8-11)20-12(25)9-28-14-22-21-13(24(14)19)15(16,17)18/h5-8H,3-4,9,19H2,1-2H3,(H,20,25)
InChIKeyXBOAGPPGBBUSCG-UHFFFAOYSA-N
MW452.48 g/mol
LogP1.77
Rot. Bonds8

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide (PubChem CID 3979916) has the molecular formula C15H19F3N6O3S2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
PubChem CID3979916
Molecular FormulaC15H19F3N6O3S2
Molecular Weight452.48 g/mol
Exact Mass452.09
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1
InChIInChI=1S/C15H19F3N6O3S2/c1-3-23(4-2)29(26,27)11-7-5-6-10(8-11)20-12(25)9-28-14-22-21-13(24(14)19)15(16,17)18/h5-8H,3-4,9,19H2,1-2H3,(H,20,25)
InChIKeyXBOAGPPGBBUSCG-UHFFFAOYSA-N
XLogP1.77
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 5184525
N-[3-(diethylsulfamoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 17432681
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2390127
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
N-[3-(diethylsulfamoyl)phenyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71905030
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799552
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 7845565
2-(2-chlorophenyl)sulfanyl-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 7950472
N-[3-(diethylsulfamoyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4803994
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 7845335
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 2411280
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34397807

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide (CID 3979916) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide is CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide?
The InChIKey is XBOAGPPGBBUSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O3S2/c1-3-23(4-2)29(26,27)11-7-5-6-10(8-11)20-12(25)9-28-14-22-21-13(24(14)19)15(16,17)18/h5-8H,3-4,9,19H2,1-2H3,(H,20,25).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide has a molecular weight of 452.48 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 3979916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).