2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide

C19H21FN4OS2 — CID 90366652

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2F)nnc1-c1cccs1
InChIInChI=1S/C19H21FN4OS2/c1-4-24-18(16-6-5-9-26-16)22-23-19(24)27-11-17(25)21-15-8-7-13(12(2)3)10-14(15)20/h5-10,12H,4,11H2,1-3H3,(H,21,25)
InChIKeyQYXNPSXQOYKNEN-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.02
Rot. Bonds7

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide (PubChem CID 90366652) has the molecular formula C19H21FN4OS2 and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide
PubChem CID90366652
Molecular FormulaC19H21FN4OS2
Molecular Weight404.54 g/mol
Exact Mass404.11
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2F)nnc1-c1cccs1
InChIInChI=1S/C19H21FN4OS2/c1-4-24-18(16-6-5-9-26-16)22-23-19(24)27-11-17(25)21-15-8-7-13(12(2)3)10-14(15)20/h5-10,12H,4,11H2,1-3H3,(H,21,25)
InChIKeyQYXNPSXQOYKNEN-UHFFFAOYSA-N
XLogP5.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide (CID 90366652) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2F)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide?
The InChIKey is QYXNPSXQOYKNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4OS2/c1-4-24-18(16-6-5-9-26-16)22-23-19(24)27-11-17(25)21-15-8-7-13(12(2)3)10-14(15)20/h5-10,12H,4,11H2,1-3H3,(H,21,25).
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide has a molecular weight of 404.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 90366652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).