N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide

C15H9ClF2N6O3S — CID 167937023

About N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (PubChem CID 167937023) has the molecular formula C15H9ClF2N6O3S and a molecular weight of 426.79 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
• PubChem CID: 167937023
• Molecular Formula: C15H9ClF2N6O3S
• Molecular Weight: 426.79 g/mol
• Exact Mass: 426.01
• IUPAC Name: N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
• SMILES: N#Cc1cnn2c(=O)[nH]c(SCC(=O)Nc3ccc(OC(F)F)c(Cl)c3)nc12
• InChI: InChI=1S/C15H9ClF2N6O3S/c16-9-3-8(1-2-10(9)27-13(17)18)21-11(25)6-28-14-22-12-7(4-19)5-20-24(12)15(26)23-14/h1-3,5,13H,6H2,(H,21,25)(H,22,23,26)
• InChIKey: JEVAHCTVUJYFOT-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.79
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (CID 167937023) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide is N#Cc1cnn2c(=O)[nH]c(SCC(=O)Nc3ccc(OC(F)F)c(Cl)c3)nc12.

What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?

The InChIKey is JEVAHCTVUJYFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N6O3S/c16-9-3-8(1-2-10(9)27-13(17)18)21-11(25)6-28-14-22-12-7(4-19)5-20-24(12)15(26)23-14/h1-3,5,13H,6H2,(H,21,25)(H,22,23,26).

What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide has a molecular weight of 426.79 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 167937023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).