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

C20H16FN5O2S — CID 135954226

IUPACN-(2-fluorophenyl)-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)Nc3ccccc3F)nc2c1-c1ccccc1
InChIInChI=1S/C20H16FN5O2S/c1-12-17(13-7-3-2-4-8-13)18-23-19(24-20(28)26(18)25-12)29-11-16(27)22-15-10-6-5-9-14(15)21/h2-10H,11H2,1H3,(H,22,27)(H,23,24,28)
InChIKeyVNLJGTXKXKABSK-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.26
Rot. Bonds5

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

N-(2-fluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (PubChem CID 135954226) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is N-(2-fluorophenyl)-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-fluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
PubChem CID135954226
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC NameN-(2-fluorophenyl)-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)Nc3ccccc3F)nc2c1-c1ccccc1
InChIInChI=1S/C20H16FN5O2S/c1-12-17(13-7-3-2-4-8-13)18-23-19(24-20(28)26(18)25-12)29-11-16(27)22-15-10-6-5-9-14(15)21/h2-10H,11H2,1H3,(H,22,27)(H,23,24,28)
InChIKeyVNLJGTXKXKABSK-UHFFFAOYSA-N
XLogP3.26
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-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-fluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide (CID 135954226) is N-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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)Nc3ccccc3F)nc2c1-c1ccccc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
The InChIKey is VNLJGTXKXKABSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-12-17(13-7-3-2-4-8-13)18-23-19(24-20(28)26(18)25-12)29-11-16(27)22-15-10-6-5-9-14(15)21/h2-10H,11H2,1H3,(H,22,27)(H,23,24,28).
What are the key properties of N-(2-fluorophenyl)-2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide?
N-(2-fluorophenyl)-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 409.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-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 135954226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).