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

C17H18N4OS2 — CID 74526630

IUPAC7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccccc1CSC1=NNC(=O)C2CC(c3cccs3)NN12
InChIInChI=1S/C17H18N4OS2/c1-11-5-2-3-6-12(11)10-24-17-19-18-16(22)14-9-13(20-21(14)17)15-7-4-8-23-15/h2-8,13-14,20H,9-10H2,1H3,(H,18,22)
InChIKeyXMPMYQXVYSJGOY-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.01
Rot. Bonds3

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

7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 74526630) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 7-[(2-methylphenyl)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-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID74526630
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccccc1CSC1=NNC(=O)C2CC(c3cccs3)NN12
InChIInChI=1S/C17H18N4OS2/c1-11-5-2-3-6-12(11)10-24-17-19-18-16(22)14-9-13(20-21(14)17)15-7-4-8-23-15/h2-8,13-14,20H,9-10H2,1H3,(H,18,22)
InChIKeyXMPMYQXVYSJGOY-UHFFFAOYSA-N
XLogP3.01
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylphenyl)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-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 74526630) is 7-[(2-methylphenyl)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-methylphenyl)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-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is Cc1ccccc1CSC1=NNC(=O)C2CC(c3cccs3)NN12.
What is the InChIKey of 7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is XMPMYQXVYSJGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-11-5-2-3-6-12(11)10-24-17-19-18-16(22)14-9-13(20-21(14)17)15-7-4-8-23-15/h2-8,13-14,20H,9-10H2,1H3,(H,18,22).
What are the key properties of 7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
7-[(2-methylphenyl)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 358.49 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylphenyl)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 74526630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).