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

C20H22N4O2S — CID 1136095

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-26-18-11-9-17(10-12-18)21-19(25)14-27-20-23-22-15(2)24(20)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyPGEUSQGVGRWDPE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.76
Rot. Bonds8

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 1136095) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID1136095
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-26-18-11-9-17(10-12-18)21-19(25)14-27-20-23-22-15(2)24(20)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyPGEUSQGVGRWDPE-UHFFFAOYSA-N
XLogP3.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.76
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-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 1136095) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is PGEUSQGVGRWDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-26-18-11-9-17(10-12-18)21-19(25)14-27-20-23-22-15(2)24(20)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 1136095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).