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

C21H24N4O2S — CID 647490

IUPACN-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-3-25-19(14-27-18-12-8-7-9-16(18)2)23-24-21(25)28-15-20(26)22-13-17-10-5-4-6-11-17/h4-12H,3,13-15H2,1-2H3,(H,22,26)
InChIKeyTZEXRITXHWJCJZ-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.59
Rot. Bonds9

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

N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 647490) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID647490
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-3-25-19(14-27-18-12-8-7-9-16(18)2)23-24-21(25)28-15-20(26)22-13-17-10-5-4-6-11-17/h4-12H,3,13-15H2,1-2H3,(H,22,26)
InChIKeyTZEXRITXHWJCJZ-UHFFFAOYSA-N
XLogP3.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 647490) is N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2ccccc2C)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TZEXRITXHWJCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-25-19(14-27-18-12-8-7-9-16(18)2)23-24-21(25)28-15-20(26)22-13-17-10-5-4-6-11-17/h4-12H,3,13-15H2,1-2H3,(H,22,26).
What are the key properties of N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 647490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).