3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide

C20H21N5O2S — CID 51326113

IUPAC3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H21N5O2S/c1-13-7-8-17(9-14(13)2)25-12-22-24-20(25)28-11-18(26)23-16-6-4-5-15(10-16)19(27)21-3/h4-10,12H,11H2,1-3H3,(H,21,27)(H,23,26)
InChIKeyVZLOVUSVUZEGBU-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.97
Rot. Bonds6

About 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide

3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide (PubChem CID 51326113) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
PubChem CID51326113
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H21N5O2S/c1-13-7-8-17(9-14(13)2)25-12-22-24-20(25)28-11-18(26)23-16-6-4-5-15(10-16)19(27)21-3/h4-10,12H,11H2,1-3H3,(H,21,27)(H,23,26)
InChIKeyVZLOVUSVUZEGBU-UHFFFAOYSA-N
XLogP2.97
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide 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

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 55488418
N-(3-acetamido-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55746745
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38377393
N-cyclopentyl-4-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55820017
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 55525609
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24662778
N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9345312
N-(3-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31775569
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 41479325
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide (CID 51326113) is 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)c1.
What is the InChIKey of 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
The InChIKey is VZLOVUSVUZEGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-7-8-17(9-14(13)2)25-12-22-24-20(25)28-11-18(26)23-16-6-4-5-15(10-16)19(27)21-3/h4-10,12H,11H2,1-3H3,(H,21,27)(H,23,26).
What are the key properties of 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide has a molecular weight of 395.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 51326113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).