2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C19H19FN4O2S — CID 75118184

IUPAC2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1cccc(CSC2=NNC(=O)C3CC(c4ccc(F)cc4)NN23)c1
InChIInChI=1S/C19H19FN4O2S/c1-26-15-4-2-3-12(9-15)11-27-19-22-21-18(25)17-10-16(23-24(17)19)13-5-7-14(20)8-6-13/h2-9,16-17,23H,10-11H2,1H3,(H,21,25)
InChIKeyKKJQPRVFZXTGAI-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.79
Rot. Bonds4

About 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 75118184) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID75118184
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1cccc(CSC2=NNC(=O)C3CC(c4ccc(F)cc4)NN23)c1
InChIInChI=1S/C19H19FN4O2S/c1-26-15-4-2-3-12(9-15)11-27-19-22-21-18(25)17-10-16(23-24(17)19)13-5-7-14(20)8-6-13/h2-9,16-17,23H,10-11H2,1H3,(H,21,25)
InChIKeyKKJQPRVFZXTGAI-UHFFFAOYSA-N
XLogP2.79
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74526403
N-[(4-methoxyphenyl)methyl]-2-[[4-oxo-2-(4-propan-2-ylphenyl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 74526405
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 75271795
(5R,7S)-5-(4-fluorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937466
(2S)-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]imidazolidine
CID 92569268
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136615821
6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755093
4-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]azetidin-2-one
CID 10924467
3-[(3-methoxyphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687810
7-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 75547327
7-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
CID 46949831
2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591329

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 75118184) is 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is COc1cccc(CSC2=NNC(=O)C3CC(c4ccc(F)cc4)NN23)c1.
What is the InChIKey of 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is KKJQPRVFZXTGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-26-15-4-2-3-12(9-15)11-27-19-22-21-18(25)17-10-16(23-24(17)19)13-5-7-14(20)8-6-13/h2-9,16-17,23H,10-11H2,1H3,(H,21,25).
What are the key properties of 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 386.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 75118184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).