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

C17H14N4OS2 — CID 27373842

IUPAC7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccccc1CSc1n[nH]c(=O)c2cc(-c3cccs3)nn12
InChIInChI=1S/C17H14N4OS2/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/h2-9H,10H2,1H3,(H,18,22)
InChIKeyHUFLQODPIBLPKC-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.75
Rot. Bonds4

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

7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 27373842) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID27373842
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccccc1CSc1n[nH]c(=O)c2cc(-c3cccs3)nn12
InChIInChI=1S/C17H14N4OS2/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/h2-9H,10H2,1H3,(H,18,22)
InChIKeyHUFLQODPIBLPKC-UHFFFAOYSA-N
XLogP3.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
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-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 27373842) is 7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is Cc1ccccc1CSc1n[nH]c(=O)c2cc(-c3cccs3)nn12.
What is the InChIKey of 7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is HUFLQODPIBLPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/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/h2-9H,10H2,1H3,(H,18,22).
What are the key properties of 7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 354.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 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-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 27373842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).