2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide

C23H26FN5O2S — CID 17019263

IUPAC2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
SMILESCCC(Sc1nnc(CC(=O)Nc2ccc(C)cc2)n1CC)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H26FN5O2S/c1-4-19(22(31)26-18-9-7-6-8-17(18)24)32-23-28-27-20(29(23)5-2)14-21(30)25-16-12-10-15(3)11-13-16/h6-13,19H,4-5,14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyNYZZLLGXRUEPJT-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.44
Rot. Bonds9

About 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide

2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide (PubChem CID 17019263) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
PubChem CID17019263
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
SMILESCCC(Sc1nnc(CC(=O)Nc2ccc(C)cc2)n1CC)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H26FN5O2S/c1-4-19(22(31)26-18-9-7-6-8-17(18)24)32-23-28-27-20(29(23)5-2)14-21(30)25-16-12-10-15(3)11-13-16/h6-13,19H,4-5,14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyNYZZLLGXRUEPJT-UHFFFAOYSA-N
XLogP4.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)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

(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 41133887
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 21013519
(2R)-2-[[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990305
2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 2204729
2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126339745
N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17019668
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3297534
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
CID 43883711
2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 17019510
2-[4-ethyl-5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126335301
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 21013527
(2R)-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 40990164

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide?
The IUPAC name of 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide (CID 17019263) is 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide.
What is the SMILES notation for 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide?
The canonical SMILES for 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide is CCC(Sc1nnc(CC(=O)Nc2ccc(C)cc2)n1CC)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide?
The InChIKey is NYZZLLGXRUEPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-4-19(22(31)26-18-9-7-6-8-17(18)24)32-23-28-27-20(29(23)5-2)14-21(30)25-16-12-10-15(3)11-13-16/h6-13,19H,4-5,14H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide?
2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide has a molecular weight of 455.56 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide is sourced from PubChem (CID 17019263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).