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

C16H15FN4OS — CID 171806553

IUPAC2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC3CC3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS/c1-9-13(11-4-6-12(17)7-5-11)14-18-15(23-8-10-2-3-10)19-16(22)21(14)20-9/h4-7,10H,2-3,8H2,1H3,(H,18,19,22)
InChIKeyHRJKEGFTBGVWLS-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.03
Rot. Bonds4

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

2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806553) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806553
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC3CC3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS/c1-9-13(11-4-6-12(17)7-5-11)14-18-15(23-8-10-2-3-10)19-16(22)21(14)20-9/h4-7,10H,2-3,8H2,1H3,(H,18,19,22)
InChIKeyHRJKEGFTBGVWLS-UHFFFAOYSA-N
XLogP3.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.03
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
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
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
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
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656075
2-((4-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656084

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806553) is 2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCC3CC3)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is HRJKEGFTBGVWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c1-9-13(11-4-6-12(17)7-5-11)14-18-15(23-8-10-2-3-10)19-16(22)21(14)20-9/h4-7,10H,2-3,8H2,1H3,(H,18,19,22).
What are the key properties of 2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 330.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).