2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H13FN4OS — CID 135655968

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C18H13FN4OS/c19-14-8-6-12(7-9-14)11-25-17-21-16-15(13-4-2-1-3-5-13)10-20-23(16)18(24)22-17/h1-10H,11H2,(H,21,22,24)
InChIKeyAWZQHGPKHUFBTE-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.52
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135655968) has the molecular formula C18H13FN4OS and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135655968
Molecular FormulaC18H13FN4OS
Molecular Weight352.39 g/mol
Exact Mass352.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C18H13FN4OS/c19-14-8-6-12(7-9-14)11-25-17-21-16-15(13-4-2-1-3-5-13)10-20-23(16)18(24)22-17/h1-10H,11H2,(H,21,22,24)
InChIKeyAWZQHGPKHUFBTE-UHFFFAOYSA-N
XLogP3.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2,4-Dihydroxy-8-phenylpyrazolo[1,5-a]-1,3,5-triazine
CID 135789668
3-(4-fluorophenyl)-5-methylidene-6-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-amine
CID 135894588
8-(4-fluorophenyl)-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 136260510
1-[2-(3,4-Difluorophenyl)ethyl]-3-(1-methyl-4-phenylpyrazol-3-yl)urea
CID 119045027
1-[2-(3-fluorophenyl)ethyl]-3-(1-methyl-4-phenyl-1H-pyrazol-3-yl)urea
CID 119045036
1-[2-(3,5-difluorophenyl)ethyl]-3-(1-methyl-4-phenyl-1H-pyrazol-3-yl)urea
CID 119045038
2-((4-chlorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656074

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135655968) is 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCc2ccc(F)cc2)nc2c(-c3ccccc3)cnn12.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is AWZQHGPKHUFBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OS/c19-14-8-6-12(7-9-14)11-25-17-21-16-15(13-4-2-1-3-5-13)10-20-23(16)18(24)22-17/h1-10H,11H2,(H,21,22,24).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 352.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135655968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).