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

C14H16F2N4O2S2 — CID 41372732

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccccc2SC(F)F)n[nH]c1=O
InChIInChI=1S/C14H16F2N4O2S2/c1-2-7-20-13(22)18-19-14(20)23-8-11(21)17-9-5-3-4-6-10(9)24-12(15)16/h3-6,12H,2,7-8H2,1H3,(H,17,21)(H,18,22)
InChIKeyADFAKFXJNZKVED-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.03
Rot. Bonds8

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

N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 41372732) has the molecular formula C14H16F2N4O2S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID41372732
Molecular FormulaC14H16F2N4O2S2
Molecular Weight374.44 g/mol
Exact Mass374.07
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccccc2SC(F)F)n[nH]c1=O
InChIInChI=1S/C14H16F2N4O2S2/c1-2-7-20-13(22)18-19-14(20)23-8-11(21)17-9-5-3-4-6-10(9)24-12(15)16/h3-6,12H,2,7-8H2,1H3,(H,17,21)(H,18,22)
InChIKeyADFAKFXJNZKVED-UHFFFAOYSA-N
XLogP3.03
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 41372732) is N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccccc2SC(F)F)n[nH]c1=O.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ADFAKFXJNZKVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2S2/c1-2-7-20-13(22)18-19-14(20)23-8-11(21)17-9-5-3-4-6-10(9)24-12(15)16/h3-6,12H,2,7-8H2,1H3,(H,17,21)(H,18,22).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 374.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 41372732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).