2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide

C15H18F2N4O2S2 — CID 18129041

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2ccccc2SC(F)F)n[nH]c1=O
InChIInChI=1S/C15H18F2N4O2S2/c1-2-3-8-21-14(23)19-20-15(21)24-9-12(22)18-10-6-4-5-7-11(10)25-13(16)17/h4-7,13H,2-3,8-9H2,1H3,(H,18,22)(H,19,23)
InChIKeyQOSMXQKEROSXGM-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.42
Rot. Bonds9

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 18129041) has the molecular formula C15H18F2N4O2S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID18129041
Molecular FormulaC15H18F2N4O2S2
Molecular Weight388.47 g/mol
Exact Mass388.08
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2ccccc2SC(F)F)n[nH]c1=O
InChIInChI=1S/C15H18F2N4O2S2/c1-2-3-8-21-14(23)19-20-15(21)24-9-12(22)18-10-6-4-5-7-11(10)25-13(16)17/h4-7,13H,2-3,8-9H2,1H3,(H,18,22)(H,19,23)
InChIKeyQOSMXQKEROSXGM-UHFFFAOYSA-N
XLogP3.42
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 56788253
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CID 2081510
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CID 2081644
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide (CID 18129041) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide is CCCCn1c(SCC(=O)Nc2ccccc2SC(F)F)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is QOSMXQKEROSXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O2S2/c1-2-3-8-21-14(23)19-20-15(21)24-9-12(22)18-10-6-4-5-7-11(10)25-13(16)17/h4-7,13H,2-3,8-9H2,1H3,(H,18,22)(H,19,23).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 388.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 18129041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).