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

C20H22N4OS — CID 1151547

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H22N4OS/c1-14-9-10-18(15(2)11-14)21-19(25)13-26-20-23-22-16(3)24(20)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3,(H,21,25)
InChIKeyBGDICBNCLPXLJB-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.98
Rot. Bonds6

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 1151547) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID1151547
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H22N4OS/c1-14-9-10-18(15(2)11-14)21-19(25)13-26-20-23-22-16(3)24(20)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3,(H,21,25)
InChIKeyBGDICBNCLPXLJB-UHFFFAOYSA-N
XLogP3.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 35625345
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 35985731
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2530193
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42466429
5-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 4842100
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 34574384
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 40918479
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide
CID 86822587
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 55540614
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7988934

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 1151547) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c(C)c1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is BGDICBNCLPXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14-9-10-18(15(2)11-14)21-19(25)13-26-20-23-22-16(3)24(20)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3,(H,21,25).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 366.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 1151547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).