2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide

C16H20N6OS — CID 46306185

IUPAC2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(C)ccc1C)n1c(N)nnc1SCC#N
InChIInChI=1S/C16H20N6OS/c1-4-13(22-15(18)20-21-16(22)24-8-7-17)14(23)19-12-9-10(2)5-6-11(12)3/h5-6,9,13H,4,8H2,1-3H3,(H2,18,20)(H,19,23)
InChIKeyWEDDNJZAHSUUPB-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.68
Rot. Bonds6

About 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide

2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide (PubChem CID 46306185) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
PubChem CID46306185
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(C)ccc1C)n1c(N)nnc1SCC#N
InChIInChI=1S/C16H20N6OS/c1-4-13(22-15(18)20-21-16(22)24-8-7-17)14(23)19-12-9-10(2)5-6-11(12)3/h5-6,9,13H,4,8H2,1-3H3,(H2,18,20)(H,19,23)
InChIKeyWEDDNJZAHSUUPB-UHFFFAOYSA-N
XLogP2.68
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)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

ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306529
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 46305592
ethyl 2-[[5-amino-4-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306512
2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82180831
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305379
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-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
CID 23858516
1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid
CID 6621849
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 46305428
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 46306156
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
CID 46305388
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,5-dimethylphenyl)butanamide
CID 55433773

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide?
The IUPAC name of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide (CID 46306185) is 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide.
What is the SMILES notation for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide?
The canonical SMILES for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide is CCC(C(=O)Nc1cc(C)ccc1C)n1c(N)nnc1SCC#N.
What is the InChIKey of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide?
The InChIKey is WEDDNJZAHSUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-4-13(22-15(18)20-21-16(22)24-8-7-17)14(23)19-12-9-10(2)5-6-11(12)3/h5-6,9,13H,4,8H2,1-3H3,(H2,18,20)(H,19,23).
What are the key properties of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide?
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide has a molecular weight of 344.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide is sourced from PubChem (CID 46306185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).