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

C26H26N4O2S — CID 3573206

IUPAC2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c1
InChIInChI=1S/C26H26N4O2S/c1-19-13-14-20(2)23(15-19)27-25(31)18-33-26-29-28-24(17-32-22-11-7-4-8-12-22)30(26)16-21-9-5-3-6-10-21/h3-15H,16-18H2,1-2H3,(H,27,31)
InChIKeyINRHJSOUZFUNRH-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.25
Rot. Bonds9

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

2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 3573206) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID3573206
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c1
InChIInChI=1S/C26H26N4O2S/c1-19-13-14-20(2)23(15-19)27-25(31)18-33-26-29-28-24(17-32-22-11-7-4-8-12-22)30(26)16-21-9-5-3-6-10-21/h3-15H,16-18H2,1-2H3,(H,27,31)
InChIKeyINRHJSOUZFUNRH-UHFFFAOYSA-N
XLogP5.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide (CID 3573206) is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c1.
What is the InChIKey of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is INRHJSOUZFUNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-19-13-14-20(2)23(15-19)27-25(31)18-33-26-29-28-24(17-32-22-11-7-4-8-12-22)30(26)16-21-9-5-3-6-10-21/h3-15H,16-18H2,1-2H3,(H,27,31).
What are the key properties of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 458.59 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 3573206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).