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

C20H15F2N5O2S — CID 135656089

IUPACN-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCc1ccc(F)cc1
InChIInChI=1S/C20H15F2N5O2S/c21-14-5-1-12(2-6-14)9-23-17(28)11-30-19-25-18-16(10-24-27(18)20(29)26-19)13-3-7-15(22)8-4-13/h1-8,10H,9,11H2,(H,23,28)(H,25,26,29)
InChIKeyYPABUEMGMYFGQQ-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.77
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide (PubChem CID 135656089) has the molecular formula C20H15F2N5O2S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide
PubChem CID135656089
Molecular FormulaC20H15F2N5O2S
Molecular Weight427.44 g/mol
Exact Mass427.09
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCc1ccc(F)cc1
InChIInChI=1S/C20H15F2N5O2S/c21-14-5-1-12(2-6-14)9-23-17(28)11-30-19-25-18-16(10-24-27(18)20(29)26-19)13-3-7-15(22)8-4-13/h1-8,10H,9,11H2,(H,23,28)(H,25,26,29)
InChIKeyYPABUEMGMYFGQQ-UHFFFAOYSA-N
XLogP2.77
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-6-[[8-(4-iodophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136240089
5-chloro-6-[(4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245059
5-chloro-6-[[4-oxo-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245060
5-chloro-6-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245286
5-chloro-6-[[8-(4-methylphenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136249346
N-(4-fluorobenzyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954235
2-((1-(4-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)-N-methylacetamide
CID 136081018
1-[2-(3,4-Difluorophenyl)ethyl]-3-(1-methyl-4-phenylpyrazol-3-yl)urea
CID 119045027
N-(2-fluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954226
N-(3-fluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954227
N-(4-fluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954228
N-(2,4-difluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954229

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide (CID 135656089) is N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide?
The InChIKey is YPABUEMGMYFGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2S/c21-14-5-1-12(2-6-14)9-23-17(28)11-30-19-25-18-16(10-24-27(18)20(29)26-19)13-3-7-15(22)8-4-13/h1-8,10H,9,11H2,(H,23,28)(H,25,26,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide has a molecular weight of 427.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135656089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).