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

C19H20N4O2S — CID 3379129

IUPAC2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H20N4O2S/c1-25-16-9-7-15(8-10-16)18-21-19(23-22-18)26-13-17(24)20-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyVWZOLZNWMIATSJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.93
Rot. Bonds8

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

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 3379129) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID3379129
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H20N4O2S/c1-25-16-9-7-15(8-10-16)18-21-19(23-22-18)26-13-17(24)20-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyVWZOLZNWMIATSJ-UHFFFAOYSA-N
XLogP2.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 3379129) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is COc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is VWZOLZNWMIATSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-25-16-9-7-15(8-10-16)18-21-19(23-22-18)26-13-17(24)20-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 368.46 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3379129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).