2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide

C21H23ClN4OS — CID 55418652

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCCn1c(SC(C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4OS/c1-5-26-19(16-9-11-17(22)12-10-16)24-25-21(26)28-15(4)20(27)23-18-13(2)7-6-8-14(18)3/h6-12,15H,5H2,1-4H3,(H,23,27)
InChIKeyVYXBYGWWRXTQFZ-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.35
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 55418652) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
PubChem CID55418652
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCCn1c(SC(C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4OS/c1-5-26-19(16-9-11-17(22)12-10-16)24-25-21(26)28-15(4)20(27)23-18-13(2)7-6-8-14(18)3/h6-12,15H,5H2,1-4H3,(H,23,27)
InChIKeyVYXBYGWWRXTQFZ-UHFFFAOYSA-N
XLogP5.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide 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-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 2615962
N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84826663
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42966518
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46620010
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7624110
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3168259
(2S)-N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739831
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418573
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78841105
N-(3-chlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112770620
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2639592
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (CID 55418652) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is CCn1c(SC(C)C(=O)Nc2c(C)cccc2C)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is VYXBYGWWRXTQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-5-26-19(16-9-11-17(22)12-10-16)24-25-21(26)28-15(4)20(27)23-18-13(2)7-6-8-14(18)3/h6-12,15H,5H2,1-4H3,(H,23,27).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 414.96 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 55418652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).