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

C13H14F2N4O2S — CID 2081510

IUPACN-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H14F2N4O2S/c1-2-5-19-12(21)17-18-13(19)22-7-11(20)16-8-3-4-9(14)10(15)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,20)(H,17,21)
InChIKeyWBLSGMMBNIWCPP-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.99
Rot. Bonds6

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

N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2081510) has the molecular formula C13H14F2N4O2S and a molecular weight of 328.34 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2081510
Molecular FormulaC13H14F2N4O2S
Molecular Weight328.34 g/mol
Exact Mass328.08
IUPAC NameN-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H14F2N4O2S/c1-2-5-19-12(21)17-18-13(19)22-7-11(20)16-8-3-4-9(14)10(15)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,20)(H,17,21)
InChIKeyWBLSGMMBNIWCPP-UHFFFAOYSA-N
XLogP1.99
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2081510) is N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)n[nH]c1=O.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WBLSGMMBNIWCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2S/c1-2-5-19-12(21)17-18-13(19)22-7-11(20)16-8-3-4-9(14)10(15)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,20)(H,17,21).
What are the key properties of N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 328.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2081510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).