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

C19H20N4O2S — CID 1151543

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-14-21-22-19(23(14)12-15-6-4-3-5-7-15)26-13-18(24)20-16-8-10-17(25-2)11-9-16/h3-11H,12-13H2,1-2H3,(H,20,24)
InChIKeyDFBYDGYXHANVSF-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.37
Rot. Bonds7

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1151543) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1151543
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-14-21-22-19(23(14)12-15-6-4-3-5-7-15)26-13-18(24)20-16-8-10-17(25-2)11-9-16/h3-11H,12-13H2,1-2H3,(H,20,24)
InChIKeyDFBYDGYXHANVSF-UHFFFAOYSA-N
XLogP3.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.37
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-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1151543) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(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-methoxyphenyl)acetamide?
The InChIKey is DFBYDGYXHANVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-14-21-22-19(23(14)12-15-6-4-3-5-7-15)26-13-18(24)20-16-8-10-17(25-2)11-9-16/h3-11H,12-13H2,1-2H3,(H,20,24).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 368.46 g/mol, XLogP of 3.37, 7 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-methoxyphenyl)acetamide is sourced from PubChem (CID 1151543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).