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

C19H19FN4OS — CID 1071739

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C19H19FN4OS/c1-2-24-17(12-14-8-4-3-5-9-14)22-23-19(24)26-13-18(25)21-16-11-7-6-10-15(16)20/h3-11H,2,12-13H2,1H3,(H,21,25)
InChIKeyKDXNIJAYKJTCJZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.76
Rot. Bonds7

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

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 1071739) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID1071739
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C19H19FN4OS/c1-2-24-17(12-14-8-4-3-5-9-14)22-23-19(24)26-13-18(25)21-16-11-7-6-10-15(16)20/h3-11H,2,12-13H2,1H3,(H,21,25)
InChIKeyKDXNIJAYKJTCJZ-UHFFFAOYSA-N
XLogP3.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 1071739) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is KDXNIJAYKJTCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4OS/c1-2-24-17(12-14-8-4-3-5-9-14)22-23-19(24)26-13-18(25)21-16-11-7-6-10-15(16)20/h3-11H,2,12-13H2,1H3,(H,21,25).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 370.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 1071739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).