7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C16H11ClN4O2S — CID 27373910

IUPAC7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=c1[nH]nc(SCc2ccc(Cl)cc2)n2nc(-c3ccco3)cc12
InChIInChI=1S/C16H11ClN4O2S/c17-11-5-3-10(4-6-11)9-24-16-19-18-15(22)13-8-12(20-21(13)16)14-2-1-7-23-14/h1-8H,9H2,(H,18,22)
InChIKeyZUDMELBGVYHWQP-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.62
Rot. Bonds4

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

7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 27373910) has the molecular formula C16H11ClN4O2S and a molecular weight of 358.81 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID27373910
Molecular FormulaC16H11ClN4O2S
Molecular Weight358.81 g/mol
Exact Mass358.03
IUPAC Name7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=c1[nH]nc(SCc2ccc(Cl)cc2)n2nc(-c3ccco3)cc12
InChIInChI=1S/C16H11ClN4O2S/c17-11-5-3-10(4-6-11)9-24-16-19-18-15(22)13-8-12(20-21(13)16)14-2-1-7-23-14/h1-8H,9H2,(H,18,22)
InChIKeyZUDMELBGVYHWQP-UHFFFAOYSA-N
XLogP3.62
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 27373910) is 7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is O=c1[nH]nc(SCc2ccc(Cl)cc2)n2nc(-c3ccco3)cc12.
What is the InChIKey of 7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is ZUDMELBGVYHWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2S/c17-11-5-3-10(4-6-11)9-24-16-19-18-15(22)13-8-12(20-21(13)16)14-2-1-7-23-14/h1-8H,9H2,(H,18,22).
What are the key properties of 7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 358.81 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 27373910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).