2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C8H8N4OS — CID 67636015

IUPAC2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=CCSc1nc2nccc(=O)n2[nH]1
InChIInChI=1S/C8H8N4OS/c1-2-5-14-8-10-7-9-4-3-6(13)12(7)11-8/h2-4H,1,5H2,(H,9,10,11)
InChIKeyWABAYQHFAQWQPL-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.70
Rot. Bonds3

About 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 67636015) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID67636015
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=CCSc1nc2nccc(=O)n2[nH]1
InChIInChI=1S/C8H8N4OS/c1-2-5-14-8-10-7-9-4-3-6(13)12(7)11-8/h2-4H,1,5H2,(H,9,10,11)
InChIKeyWABAYQHFAQWQPL-UHFFFAOYSA-N
XLogP0.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 67636015) is 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C=CCSc1nc2nccc(=O)n2[nH]1.
What is the InChIKey of 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WABAYQHFAQWQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-2-5-14-8-10-7-9-4-3-6(13)12(7)11-8/h2-4H,1,5H2,(H,9,10,11).
What are the key properties of 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 208.25 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 67636015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).