N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide

C22H25N5O3S — CID 3164752

IUPACN-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)c(C)c2)n1C
InChIInChI=1S/C22H25N5O3S/c1-14-9-10-16(11-15(14)2)23-20(28)12-19-25-26-22(27(19)3)31-13-21(29)24-17-7-5-6-8-18(17)30-4/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyLQOIBHSVIUOJJG-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.35
Rot. Bonds8

About N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 3164752) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
PubChem CID3164752
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)c(C)c2)n1C
InChIInChI=1S/C22H25N5O3S/c1-14-9-10-16(11-15(14)2)23-20(28)12-19-25-26-22(27(19)3)31-13-21(29)24-17-7-5-6-8-18(17)30-4/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyLQOIBHSVIUOJJG-UHFFFAOYSA-N
XLogP3.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide 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

N-(3-chloro-4-methylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164689
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3275671
2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 4555219
2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 3164743
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3344559
2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3985166
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 3964467
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4023167
2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2214238
3-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3254695
2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126347824

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide (CID 3164752) is N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide is COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)c(C)c2)n1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is LQOIBHSVIUOJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-9-10-16(11-15(14)2)23-20(28)12-19-25-26-22(27(19)3)31-13-21(29)24-17-7-5-6-8-18(17)30-4/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 3164752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).