7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C16H14ClFN4OS2 — CID 75118709

IUPAC7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C1NN=C(SCc2c(F)cccc2Cl)N2NC(c3cccs3)CC12
InChIInChI=1S/C16H14ClFN4OS2/c17-10-3-1-4-11(18)9(10)8-25-16-20-19-15(23)13-7-12(21-22(13)16)14-5-2-6-24-14/h1-6,12-13,21H,7-8H2,(H,19,23)
InChIKeyWNLLHPIVYZNUMK-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.49
Rot. Bonds3

About 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one

7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 75118709) has the molecular formula C16H14ClFN4OS2 and a molecular weight of 396.90 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID75118709
Molecular FormulaC16H14ClFN4OS2
Molecular Weight396.90 g/mol
Exact Mass396.03
IUPAC Name7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C1NN=C(SCc2c(F)cccc2Cl)N2NC(c3cccs3)CC12
InChIInChI=1S/C16H14ClFN4OS2/c17-10-3-1-4-11(18)9(10)8-25-16-20-19-15(23)13-7-12(21-22(13)16)14-5-2-6-24-14/h1-6,12-13,21H,7-8H2,(H,19,23)
InChIKeyWNLLHPIVYZNUMK-UHFFFAOYSA-N
XLogP3.49
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 74526630
7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 74526651
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
CID 36688554
5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167997976
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-2,3-dihydrotetrazole
CID 143961522
1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4892006
4-amino-6-thiophen-2-ylpiperidin-2-one
CID 83818747
6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2909923

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 75118709) is 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is O=C1NN=C(SCc2c(F)cccc2Cl)N2NC(c3cccs3)CC12.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is WNLLHPIVYZNUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4OS2/c17-10-3-1-4-11(18)9(10)8-25-16-20-19-15(23)13-7-12(21-22(13)16)14-5-2-6-24-14/h1-6,12-13,21H,7-8H2,(H,19,23).
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 396.90 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 75118709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).