7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C20H14ClN5O3S — CID 27373937

IUPAC7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1oc(-c2cccc(Cl)c2)nc1CSc1n[nH]c(=O)c2cc(-c3ccco3)nn12
InChIInChI=1S/C20H14ClN5O3S/c1-11-15(22-19(29-11)12-4-2-5-13(21)8-12)10-30-20-24-23-18(27)16-9-14(25-26(16)20)17-6-3-7-28-17/h2-9H,10H2,1H3,(H,23,27)
InChIKeyZVWBMFCSUOYBTK-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.59
Rot. Bonds5

About 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 27373937) has the molecular formula C20H14ClN5O3S and a molecular weight of 439.88 g/mol. Its IUPAC name is 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID27373937
Molecular FormulaC20H14ClN5O3S
Molecular Weight439.88 g/mol
Exact Mass439.05
IUPAC Name7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1oc(-c2cccc(Cl)c2)nc1CSc1n[nH]c(=O)c2cc(-c3ccco3)nn12
InChIInChI=1S/C20H14ClN5O3S/c1-11-15(22-19(29-11)12-4-2-5-13(21)8-12)10-30-20-24-23-18(27)16-9-14(25-26(16)20)17-6-3-7-28-17/h2-9H,10H2,1H3,(H,23,27)
InChIKeyZVWBMFCSUOYBTK-UHFFFAOYSA-N
XLogP4.59
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 27373937) is 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is Cc1oc(-c2cccc(Cl)c2)nc1CSc1n[nH]c(=O)c2cc(-c3ccco3)nn12.
What is the InChIKey of 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is ZVWBMFCSUOYBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3S/c1-11-15(22-19(29-11)12-4-2-5-13(21)8-12)10-30-20-24-23-18(27)16-9-14(25-26(16)20)17-6-3-7-28-17/h2-9H,10H2,1H3,(H,23,27).
What are the key properties of 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 439.88 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 27373937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).