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

C15H12ClFN4OS — CID 171806564

IUPAC2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC=C(Cl)CSc1nc2c(-c3ccc(F)cc3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C15H12ClFN4OS/c1-8(16)7-23-14-18-13-12(10-3-5-11(17)6-4-10)9(2)20-21(13)15(22)19-14/h3-6H,1,7H2,2H3,(H,18,19,22)
InChIKeyZMCBVLAFNMHZFA-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.38
Rot. Bonds4

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

2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806564) has the molecular formula C15H12ClFN4OS and a molecular weight of 350.81 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806564
Molecular FormulaC15H12ClFN4OS
Molecular Weight350.81 g/mol
Exact Mass350.04
IUPAC Name2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC=C(Cl)CSc1nc2c(-c3ccc(F)cc3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C15H12ClFN4OS/c1-8(16)7-23-14-18-13-12(10-3-5-11(17)6-4-10)9(2)20-21(13)15(22)19-14/h3-6H,1,7H2,2H3,(H,18,19,22)
InChIKeyZMCBVLAFNMHZFA-UHFFFAOYSA-N
XLogP3.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[7-(4-tert-butylphenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-5-chloro-1H-pyrimidine-2,4-dione
CID 136240259
5-chloro-6-[[7-(4-methylphenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136241612
5-chloro-6-[[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245282
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
5-chloro-6-[(4-oxo-7-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245284
7-methyl-2,8-diphenyl-1H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 166606433
5-amino-N,3-dimethyl-4-phenylpyrazole-1-carboxamide
CID 13835009
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806564) is 2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C=C(Cl)CSc1nc2c(-c3ccc(F)cc3)c(C)nn2c(=O)[nH]1.
What is the InChIKey of 2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is ZMCBVLAFNMHZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4OS/c1-8(16)7-23-14-18-13-12(10-3-5-11(17)6-4-10)9(2)20-21(13)15(22)19-14/h3-6H,1,7H2,2H3,(H,18,19,22).
What are the key properties of 2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 350.81 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).