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

C22H23N7O2S — CID 56524762

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CSc3nnc(C)n3Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H23N7O2S/c1-15-25-28-22(29(15)13-16-6-4-3-5-7-16)32-14-20(30)23-12-19-24-21(27-26-19)17-8-10-18(31-2)11-9-17/h3-11H,12-14H2,1-2H3,(H,23,30)(H,24,26,27)
InChIKeyUEILGUZSNOUQSL-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.84
Rot. Bonds9

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide (PubChem CID 56524762) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
PubChem CID56524762
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CSc3nnc(C)n3Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H23N7O2S/c1-15-25-28-22(29(15)13-16-6-4-3-5-7-16)32-14-20(30)23-12-19-24-21(27-26-19)17-8-10-18(31-2)11-9-17/h3-11H,12-14H2,1-2H3,(H,23,30)(H,24,26,27)
InChIKeyUEILGUZSNOUQSL-UHFFFAOYSA-N
XLogP2.84
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 35774174
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2530432
2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524643
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 35961760
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 30462257
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508428
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 32578079
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 7988889
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 34391324

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide (CID 56524762) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide is COc1ccc(-c2n[nH]c(CNC(=O)CSc3nnc(C)n3Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The InChIKey is UEILGUZSNOUQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-15-25-28-22(29(15)13-16-6-4-3-5-7-16)32-14-20(30)23-12-19-24-21(27-26-19)17-8-10-18(31-2)11-9-17/h3-11H,12-14H2,1-2H3,(H,23,30)(H,24,26,27).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide has a molecular weight of 449.54 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide is sourced from PubChem (CID 56524762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).