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

C16H15FN4O2S — CID 74526651

IUPAC7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C1NN=C(SCc2cccc(F)c2)N2NC(c3ccco3)CC12
InChIInChI=1S/C16H15FN4O2S/c17-11-4-1-3-10(7-11)9-24-16-19-18-15(22)13-8-12(20-21(13)16)14-5-2-6-23-14/h1-7,12-13,20H,8-9H2,(H,18,22)
InChIKeyFHQYRSDHELJXGI-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.37
Rot. Bonds3

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

7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 74526651) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID74526651
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C1NN=C(SCc2cccc(F)c2)N2NC(c3ccco3)CC12
InChIInChI=1S/C16H15FN4O2S/c17-11-4-1-3-10(7-11)9-24-16-19-18-15(22)13-8-12(20-21(13)16)14-5-2-6-23-14/h1-7,12-13,20H,8-9H2,(H,18,22)
InChIKeyFHQYRSDHELJXGI-UHFFFAOYSA-N
XLogP2.37
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(4R)-6-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
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CID 126418783
trans-(1S,2S)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 97011420
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CID 4550925
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2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591329
3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724335
(3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742037
2-[(3-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 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) is 7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-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-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is O=C1NN=C(SCc2cccc(F)c2)N2NC(c3ccco3)CC12.
What is the InChIKey of 7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is FHQYRSDHELJXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c17-11-4-1-3-10(7-11)9-24-16-19-18-15(22)13-8-12(20-21(13)16)14-5-2-6-23-14/h1-7,12-13,20H,8-9H2,(H,18,22).
What are the key properties of 7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 346.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 74526651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).