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

C27H28N4O3S — CID 2213567

IUPACN-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H28N4O3S/c1-3-33-24-16-20(2)14-15-23(24)34-18-25-29-30-27(31(25)22-12-8-5-9-13-22)35-19-26(32)28-17-21-10-6-4-7-11-21/h4-16H,3,17-19H2,1-2H3,(H,28,32)
InChIKeyYAKWOLJSHCZDAC-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.96
Rot. Bonds11

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

N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2213567) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2213567
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H28N4O3S/c1-3-33-24-16-20(2)14-15-23(24)34-18-25-29-30-27(31(25)22-12-8-5-9-13-22)35-19-26(32)28-17-21-10-6-4-7-11-21/h4-16H,3,17-19H2,1-2H3,(H,28,32)
InChIKeyYAKWOLJSHCZDAC-UHFFFAOYSA-N
XLogP4.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-benzyl-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4543388
N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4853259
N-benzyl-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633123
2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 5213194
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2201683
N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012893
N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 126350005
N-benzyl-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166069
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137184

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2213567) is N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1cc(C)ccc1OCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YAKWOLJSHCZDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-3-33-24-16-20(2)14-15-23(24)34-18-25-29-30-27(31(25)22-12-8-5-9-13-22)35-19-26(32)28-17-21-10-6-4-7-11-21/h4-16H,3,17-19H2,1-2H3,(H,28,32).
What are the key properties of N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.61 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2213567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).