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

C18H17FN4O3S — CID 2219428

IUPAC2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccccc3F)n[nH]2)c1
InChIInChI=1S/C18H17FN4O3S/c1-25-12-7-11(8-13(9-12)26-2)17-21-18(23-22-17)27-10-16(24)20-15-6-4-3-5-14(15)19/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyGMKSKNQLYUHEQM-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.36
Rot. Bonds7

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

2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 2219428) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID2219428
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccccc3F)n[nH]2)c1
InChIInChI=1S/C18H17FN4O3S/c1-25-12-7-11(8-13(9-12)26-2)17-21-18(23-22-17)27-10-16(24)20-15-6-4-3-5-14(15)19/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyGMKSKNQLYUHEQM-UHFFFAOYSA-N
XLogP3.36
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 2219428) is 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is COc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccccc3F)n[nH]2)c1.
What is the InChIKey of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is GMKSKNQLYUHEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-25-12-7-11(8-13(9-12)26-2)17-21-18(23-22-17)27-10-16(24)20-15-6-4-3-5-14(15)19/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 388.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 2219428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).