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

C12H13FN4OS — CID 33395570

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCc1nc(SCC(=O)Nc2cccc(F)c2)n[nH]1
InChIInChI=1S/C12H13FN4OS/c1-2-10-15-12(17-16-10)19-7-11(18)14-9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyWJTKKFPQDKWENZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.24
Rot. Bonds5

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 33395570) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID33395570
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCc1nc(SCC(=O)Nc2cccc(F)c2)n[nH]1
InChIInChI=1S/C12H13FN4OS/c1-2-10-15-12(17-16-10)19-7-11(18)14-9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyWJTKKFPQDKWENZ-UHFFFAOYSA-N
XLogP2.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 969622
3-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2048851
N-(3-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803483
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
N-(3-fluorophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398319
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2087888
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 2981189
N-(3-methylphenyl)-2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 699030
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42118376
3-[[2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378964
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 55328346

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (CID 33395570) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is CCc1nc(SCC(=O)Nc2cccc(F)c2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is WJTKKFPQDKWENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-2-10-15-12(17-16-10)19-7-11(18)14-9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 280.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 33395570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).