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

C27H28N4OS — CID 1303207

IUPACN-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C27H28N4OS/c1-20-13-15-24(17-21(20)2)31-25(16-14-22-9-5-3-6-10-22)29-30-27(31)33-19-26(32)28-18-23-11-7-4-8-12-23/h3-13,15,17H,14,16,18-19H2,1-2H3,(H,28,32)
InChIKeyYLHSLAAEBRNSCV-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.08
Rot. Bonds9

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

N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1303207) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1303207
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC NameN-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C27H28N4OS/c1-20-13-15-24(17-21(20)2)31-25(16-14-22-9-5-3-6-10-22)29-30-27(31)33-19-26(32)28-18-23-11-7-4-8-12-23/h3-13,15,17H,14,16,18-19H2,1-2H3,(H,28,32)
InChIKeyYLHSLAAEBRNSCV-UHFFFAOYSA-N
XLogP5.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromophenyl)-2-[[5-methyl-4-(4-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 10434734
N-(2-bromophenyl)-2-[[4-(2,4-dimethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 10480336
N-(2-bromophenyl)-2-[[4-[4-(dimethylamino)-1-naphthyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073626
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
3-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methylcyclohexyl)urea
CID 134817254
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
N-(2-bromophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073043
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
N-(2-bromophenyl)-2-[[4-(4-ethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073624
N-(2-bromophenyl)-2-[[4-(3,4-dimethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073625
N-(2-bromophenyl)-2-[[4-(4,7-dimethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073627
N-(2-bromophenyl)-2-[[4-(4,6-dimethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073630

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1303207) is N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YLHSLAAEBRNSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-20-13-15-24(17-21(20)2)31-25(16-14-22-9-5-3-6-10-22)29-30-27(31)33-19-26(32)28-18-23-11-7-4-8-12-23/h3-13,15,17H,14,16,18-19H2,1-2H3,(H,28,32).
What are the key properties of N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.62 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1303207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).