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

C17H17FN4OS2 — CID 2019071

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccs1
InChIInChI=1S/C17H17FN4OS2/c1-3-22-16(14-5-4-8-24-14)20-21-17(22)25-10-15(23)19-12-7-6-11(2)13(18)9-12/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKeyODXOQQCFRPDHJA-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.20
Rot. Bonds6

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

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 2019071) has the molecular formula C17H17FN4OS2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID2019071
Molecular FormulaC17H17FN4OS2
Molecular Weight376.48 g/mol
Exact Mass376.08
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccs1
InChIInChI=1S/C17H17FN4OS2/c1-3-22-16(14-5-4-8-24-14)20-21-17(22)25-10-15(23)19-12-7-6-11(2)13(18)9-12/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKeyODXOQQCFRPDHJA-UHFFFAOYSA-N
XLogP4.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.20
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-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 2019071) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is ODXOQQCFRPDHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS2/c1-3-22-16(14-5-4-8-24-14)20-21-17(22)25-10-15(23)19-12-7-6-11(2)13(18)9-12/h4-9H,3,10H2,1-2H3,(H,19,23).
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 376.48 g/mol, XLogP of 4.20, 6 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-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 2019071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).