2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C19H17N5OS — CID 146156015

IUPAC2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=c1cc2nc(-c3ccccc3)nc(SCCCc3ccncc3)n2[nH]1
InChIInChI=1S/C19H17N5OS/c25-17-13-16-21-18(15-6-2-1-3-7-15)22-19(24(16)23-17)26-12-4-5-14-8-10-20-11-9-14/h1-3,6-11,13H,4-5,12H2,(H,23,25)
InChIKeyDRAOEMYJJRBAQM-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.20
Rot. Bonds6

About 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 146156015) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID146156015
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=c1cc2nc(-c3ccccc3)nc(SCCCc3ccncc3)n2[nH]1
InChIInChI=1S/C19H17N5OS/c25-17-13-16-21-18(15-6-2-1-3-7-15)22-19(24(16)23-17)26-12-4-5-14-8-10-20-11-9-14/h1-3,6-11,13H,4-5,12H2,(H,23,25)
InChIKeyDRAOEMYJJRBAQM-UHFFFAOYSA-N
XLogP3.20
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 146156015) is 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is O=c1cc2nc(-c3ccccc3)nc(SCCCc3ccncc3)n2[nH]1.
What is the InChIKey of 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is DRAOEMYJJRBAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c25-17-13-16-21-18(15-6-2-1-3-7-15)22-19(24(16)23-17)26-12-4-5-14-8-10-20-11-9-14/h1-3,6-11,13H,4-5,12H2,(H,23,25).
What are the key properties of 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 363.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3-pyridin-4-ylpropylsulfanyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 146156015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).