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

C14H16F2N4O2S — CID 41471815

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cc(F)cc(F)c2)n[nH]c1=O
InChIInChI=1S/C14H16F2N4O2S/c1-2-3-4-20-13(22)18-19-14(20)23-8-12(21)17-11-6-9(15)5-10(16)7-11/h5-7H,2-4,8H2,1H3,(H,17,21)(H,18,22)
InChIKeyMJGIXWYYBYYRGH-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.38
Rot. Bonds7

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

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide (PubChem CID 41471815) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide
PubChem CID41471815
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cc(F)cc(F)c2)n[nH]c1=O
InChIInChI=1S/C14H16F2N4O2S/c1-2-3-4-20-13(22)18-19-14(20)23-8-12(21)17-11-6-9(15)5-10(16)7-11/h5-7H,2-4,8H2,1H3,(H,17,21)(H,18,22)
InChIKeyMJGIXWYYBYYRGH-UHFFFAOYSA-N
XLogP2.38
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3,5-difluorophenyl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide (CID 41471815) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide is CCCCn1c(SCC(=O)Nc2cc(F)cc(F)c2)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide?
The InChIKey is MJGIXWYYBYYRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-2-3-4-20-13(22)18-19-14(20)23-8-12(21)17-11-6-9(15)5-10(16)7-11/h5-7H,2-4,8H2,1H3,(H,17,21)(H,18,22).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide has a molecular weight of 342.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 41471815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).