2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide

C16H24N6O3S2 — CID 46305565

IUPAC2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide
SMILESCCSc1nnc(N)n1C(CC)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H24N6O3S2/c1-5-13(22-15(17)19-20-16(22)26-6-2)14(23)18-11-7-9-12(10-8-11)27(24,25)21(3)4/h7-10,13H,5-6H2,1-4H3,(H2,17,19)(H,18,23)
InChIKeyNWLPDCNWKMKXGV-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.81
Rot. Bonds8

About 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide

2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide (PubChem CID 46305565) has the molecular formula C16H24N6O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide
PubChem CID46305565
Molecular FormulaC16H24N6O3S2
Molecular Weight412.54 g/mol
Exact Mass412.14
IUPAC Name2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide
SMILESCCSc1nnc(N)n1C(CC)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H24N6O3S2/c1-5-13(22-15(17)19-20-16(22)26-6-2)14(23)18-11-7-9-12(10-8-11)27(24,25)21(3)4/h7-10,13H,5-6H2,1-4H3,(H2,17,19)(H,18,23)
InChIKeyNWLPDCNWKMKXGV-UHFFFAOYSA-N
XLogP1.81
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
CID 27245658
methyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306384
ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306548
ethyl 2-[[5-amino-4-[1-(4-bromoanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306525
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46304557
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
CID 27244905
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 46306058
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
N-[4-(dimethylsulfamoyl)phenyl]-2-phenylbutanamide
CID 6465200

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide?
The IUPAC name of 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide (CID 46305565) is 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide?
The canonical SMILES for 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide is CCSc1nnc(N)n1C(CC)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide?
The InChIKey is NWLPDCNWKMKXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3S2/c1-5-13(22-15(17)19-20-16(22)26-6-2)14(23)18-11-7-9-12(10-8-11)27(24,25)21(3)4/h7-10,13H,5-6H2,1-4H3,(H2,17,19)(H,18,23).
What are the key properties of 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide?
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide has a molecular weight of 412.54 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 46305565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).