2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

C16H22N4OS2 — CID 6457292

IUPAC2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nnc(CC(C)C)n2C)c1
InChIInChI=1S/C16H22N4OS2/c1-11(2)8-14-18-19-16(20(14)3)23-10-15(21)17-12-6-5-7-13(9-12)22-4/h5-7,9,11H,8,10H2,1-4H3,(H,17,21)
InChIKeyYXEDZBSJCVXXOZ-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.47
Rot. Bonds7

About 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 6457292) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID6457292
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nnc(CC(C)C)n2C)c1
InChIInChI=1S/C16H22N4OS2/c1-11(2)8-14-18-19-16(20(14)3)23-10-15(21)17-12-6-5-7-13(9-12)22-4/h5-7,9,11H,8,10H2,1-4H3,(H,17,21)
InChIKeyYXEDZBSJCVXXOZ-UHFFFAOYSA-N
XLogP3.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide with MolForge

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Related Compounds

2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 4204012
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 6457368
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685094
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1021697
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 5042062
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 42411496
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2237205
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 63315681
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 78762944
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 31679937
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (CID 6457292) is 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CSc2nnc(CC(C)C)n2C)c1.
What is the InChIKey of 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is YXEDZBSJCVXXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-11(2)8-14-18-19-16(20(14)3)23-10-15(21)17-12-6-5-7-13(9-12)22-4/h5-7,9,11H,8,10H2,1-4H3,(H,17,21).
What are the key properties of 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 350.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 6457292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).