2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide

C19H19FN4O2S — CID 54575475

IUPAC2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)ccc3F)n[nH]2)cc1
InChIInChI=1S/C19H19FN4O2S/c1-3-26-14-7-5-13(6-8-14)18-22-19(24-23-18)27-11-17(25)21-16-10-12(2)4-9-15(16)20/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyDXXFNDQZWIRVLJ-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.05
Rot. Bonds7

About 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide

2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide (PubChem CID 54575475) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
PubChem CID54575475
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)ccc3F)n[nH]2)cc1
InChIInChI=1S/C19H19FN4O2S/c1-3-26-14-7-5-13(6-8-14)18-22-19(24-23-18)27-11-17(25)21-16-10-12(2)4-9-15(16)20/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyDXXFNDQZWIRVLJ-UHFFFAOYSA-N
XLogP4.05
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide (CID 54575475) is 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide is CCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)ccc3F)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide?
The InChIKey is DXXFNDQZWIRVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-3-26-14-7-5-13(6-8-14)18-22-19(24-23-18)27-11-17(25)21-16-10-12(2)4-9-15(16)20/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide?
2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide has a molecular weight of 386.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide is sourced from PubChem (CID 54575475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).