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

C15H19FN4OS2 — CID 2232920

IUPAC2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
SMILESCCSCc1nnc(SCC(=O)Nc2cc(F)ccc2C)n1C
InChIInChI=1S/C15H19FN4OS2/c1-4-22-8-13-18-19-15(20(13)3)23-9-14(21)17-12-7-11(16)6-5-10(12)2/h5-7H,4,8-9H2,1-3H3,(H,17,21)
InChIKeyJILLOUITTHOTJB-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.25
Rot. Bonds7

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

2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 2232920) has the molecular formula C15H19FN4OS2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
PubChem CID2232920
Molecular FormulaC15H19FN4OS2
Molecular Weight354.48 g/mol
Exact Mass354.10
IUPAC Name2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
SMILESCCSCc1nnc(SCC(=O)Nc2cc(F)ccc2C)n1C
InChIInChI=1S/C15H19FN4OS2/c1-4-22-8-13-18-19-15(20(13)3)23-9-14(21)17-12-7-11(16)6-5-10(12)2/h5-7H,4,8-9H2,1-3H3,(H,17,21)
InChIKeyJILLOUITTHOTJB-UHFFFAOYSA-N
XLogP3.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (CID 2232920) is 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is CCSCc1nnc(SCC(=O)Nc2cc(F)ccc2C)n1C.
What is the InChIKey of 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
The InChIKey is JILLOUITTHOTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4OS2/c1-4-22-8-13-18-19-15(20(13)3)23-9-14(21)17-12-7-11(16)6-5-10(12)2/h5-7H,4,8-9H2,1-3H3,(H,17,21).
What are the key properties of 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 2232920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).