N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide

C20H15F2N5O2S — CID 135954229

IUPACN-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
SMILESCc1nn2c(=O)[nH]c(SCC(=O)Nc3ccc(F)cc3F)nc2c1-c1ccccc1
InChIInChI=1S/C20H15F2N5O2S/c1-11-17(12-5-3-2-4-6-12)18-24-19(25-20(29)27(18)26-11)30-10-16(28)23-15-8-7-13(21)9-14(15)22/h2-9H,10H2,1H3,(H,23,28)(H,24,25,29)
InChIKeyBGGIMJQICXSRSS-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.40
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (PubChem CID 135954229) has the molecular formula C20H15F2N5O2S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
PubChem CID135954229
Molecular FormulaC20H15F2N5O2S
Molecular Weight427.44 g/mol
Exact Mass427.09
IUPAC NameN-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
SMILESCc1nn2c(=O)[nH]c(SCC(=O)Nc3ccc(F)cc3F)nc2c1-c1ccccc1
InChIInChI=1S/C20H15F2N5O2S/c1-11-17(12-5-3-2-4-6-12)18-24-19(25-20(29)27(18)26-11)30-10-16(28)23-15-8-7-13(21)9-14(15)22/h2-9H,10H2,1H3,(H,23,28)(H,24,25,29)
InChIKeyBGGIMJQICXSRSS-UHFFFAOYSA-N
XLogP3.40
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (CID 135954229) is N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide is Cc1nn2c(=O)[nH]c(SCC(=O)Nc3ccc(F)cc3F)nc2c1-c1ccccc1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The InChIKey is BGGIMJQICXSRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2S/c1-11-17(12-5-3-2-4-6-12)18-24-19(25-20(29)27(18)26-11)30-10-16(28)23-15-8-7-13(21)9-14(15)22/h2-9H,10H2,1H3,(H,23,28)(H,24,25,29).
What are the key properties of N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide has a molecular weight of 427.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135954229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).