N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H26N4O2S — CID 4853259

IUPACN-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H26N4O2S/c1-19-10-9-11-20(2)25(19)32-17-23-28-29-26(30(23)22-14-7-4-8-15-22)33-18-24(31)27-16-21-12-5-3-6-13-21/h3-15H,16-18H2,1-2H3,(H,27,31)
InChIKeyAIXFSPOMNKWZTA-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.87
Rot. Bonds9

About N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4853259) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4853259
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H26N4O2S/c1-19-10-9-11-20(2)25(19)32-17-23-28-29-26(30(23)22-14-7-4-8-15-22)33-18-24(31)27-16-21-12-5-3-6-13-21/h3-15H,16-18H2,1-2H3,(H,27,31)
InChIKeyAIXFSPOMNKWZTA-UHFFFAOYSA-N
XLogP4.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

methyl 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40568292
N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2213567
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 40568287
N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925320
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 28697025
2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012893
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8614775
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
3-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 25345907
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18287203

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4853259) is N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(C)c1OCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AIXFSPOMNKWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-19-10-9-11-20(2)25(19)32-17-23-28-29-26(30(23)22-14-7-4-8-15-22)33-18-24(31)27-16-21-12-5-3-6-13-21/h3-15H,16-18H2,1-2H3,(H,27,31).
What are the key properties of N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4853259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).