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

C20H22N4O2S — CID 19731878

IUPACN-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-c1nnc(SCC(=O)NCc2ccccc2)n1C
InChIInChI=1S/C20H22N4O2S/c1-3-26-17-12-8-7-11-16(17)19-22-23-20(24(19)2)27-14-18(25)21-13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyOPDHMNPJVKHYQR-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.29
Rot. Bonds8

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

N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19731878) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19731878
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-c1nnc(SCC(=O)NCc2ccccc2)n1C
InChIInChI=1S/C20H22N4O2S/c1-3-26-17-12-8-7-11-16(17)19-22-23-20(24(19)2)27-14-18(25)21-13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyOPDHMNPJVKHYQR-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17263013
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3929341
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19731846
N-(3,5-dimethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731844
N-(3,5-dichlorophenyl)-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731837
ethyl 4-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19731862
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206
dimethyl 5-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19731864
N-butyl-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40629726
N-(2,4-dichlorophenyl)-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731835
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19731853
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7515667

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19731878) is N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccccc1-c1nnc(SCC(=O)NCc2ccccc2)n1C.
What is the InChIKey of N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OPDHMNPJVKHYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-26-17-12-8-7-11-16(17)19-22-23-20(24(19)2)27-14-18(25)21-13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,21,25).
What are the key properties of N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.29, 8 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-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19731878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).