2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H19FN4OS — CID 171806565

IUPAC2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SC3CCCCC3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4OS/c1-11-15(12-7-9-13(19)10-8-12)16-20-17(21-18(24)23(16)22-11)25-14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3,(H,20,21,24)
InChIKeyJIJFNURGFKLBTA-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.96
Rot. Bonds3

About 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806565) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806565
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SC3CCCCC3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4OS/c1-11-15(12-7-9-13(19)10-8-12)16-20-17(21-18(24)23(16)22-11)25-14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3,(H,20,21,24)
InChIKeyJIJFNURGFKLBTA-UHFFFAOYSA-N
XLogP3.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-7-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135590621
7-methyl-8-phenyl-2,2-bis(trifluoromethyl)-2,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4(1H)-one
CID 1242571
2,7-Diphenylpyrazolo[1,5-c][1,3,5]thiadiazin-4-one
CID 11109513
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
5-chloro-6-[[7-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136224176
4H-Pyrazolo[3,4-d][1,3]thiazin-6-amine, 3-methyl-4-phenyl-1-(phenylacetyl)-
CID 376455
N-[4-(1-cyclohexenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N'-(2-fluorophenyl)urea
CID 22434480
7-methyl-2,8-diphenyl-1H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 166606433
S-methyl 5-amino-3-methyl-4-phenylpyrazole-1-carbothioate
CID 13835021
3-Methyl-1-(phenylacetyl)-4-(4-(2-phenylvinyl)phenyl)-4,7-dihydropyrazolo[3,4-d][1,3]thiazin-6(1H)-imine
CID 5923387
3-[4-(cyclohex-1-en-1-yl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-(4-fluorophenyl)urea
CID 22434426
3-[4-(Cyclohex-1-EN-1-YL)-1,3-dimethyl-1H-pyrazol-5-YL]-1-(3-fluorophenyl)urea
CID 22434474

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806565) is 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SC3CCCCC3)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is JIJFNURGFKLBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-11-15(12-7-9-13(19)10-8-12)16-20-17(21-18(24)23(16)22-11)25-14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3,(H,20,21,24).
What are the key properties of 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 358.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).