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

C19H19FN4O2S — CID 54575923

IUPAC2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cccc(C)c3F)n[nH]2)cc1
InChIInChI=1S/C19H19FN4O2S/c1-3-26-14-9-7-13(8-10-14)18-22-19(24-23-18)27-11-16(25)21-15-6-4-5-12(2)17(15)20/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyALYAUEZHCVVOTG-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-3-methylphenyl)acetamide

2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide (PubChem CID 54575923) 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-3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide
PubChem CID54575923
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-3-methylphenyl)acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cccc(C)c3F)n[nH]2)cc1
InChIInChI=1S/C19H19FN4O2S/c1-3-26-14-9-7-13(8-10-14)18-22-19(24-23-18)27-11-16(25)21-15-6-4-5-12(2)17(15)20/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyALYAUEZHCVVOTG-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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Related Compounds

N-(2,3-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3441907
N-(2-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818642
3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 54575922
N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896797
N-(2-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914421
2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19060613
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848725
N-(4-fluoro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25239272
N-(2-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398808
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1296701
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896522

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide (CID 54575923) is 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide is CCOc1ccc(-c2nc(SCC(=O)Nc3cccc(C)c3F)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide?
The InChIKey is ALYAUEZHCVVOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-3-26-14-9-7-13(8-10-14)18-22-19(24-23-18)27-11-16(25)21-15-6-4-5-12(2)17(15)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-3-methylphenyl)acetamide?
2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-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-3-methylphenyl)acetamide is sourced from PubChem (CID 54575923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).