5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C11H12N4OS — CID 135732017

IUPAC5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESC#CCSc1nnc2[nH]c(=O)cc(CCC)n12
InChIInChI=1S/C11H12N4OS/c1-3-5-8-7-9(16)12-10-13-14-11(15(8)10)17-6-4-2/h2,7H,3,5-6H2,1H3,(H,12,13,16)
InChIKeyFZUSJQHMGVGHPA-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.10
Rot. Bonds4

About 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732017) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732017
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESC#CCSc1nnc2[nH]c(=O)cc(CCC)n12
InChIInChI=1S/C11H12N4OS/c1-3-5-8-7-9(16)12-10-13-14-11(15(8)10)17-6-4-2/h2,7H,3,5-6H2,1H3,(H,12,13,16)
InChIKeyFZUSJQHMGVGHPA-UHFFFAOYSA-N
XLogP1.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one with MolForge

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Related Compounds

ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate
CID 135732057
3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462228
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732097
5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732054
ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135986199
N-[(4-methylphenyl)methyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135732045
ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
CID 136890981
N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135732078
N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637022
N-tert-butyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637041
2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile
CID 135498159
3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462337

Frequently Asked Questions

What is the IUPAC name of 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732017) is 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is C#CCSc1nnc2[nH]c(=O)cc(CCC)n12.
What is the InChIKey of 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is FZUSJQHMGVGHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-3-5-8-7-9(16)12-10-13-14-11(15(8)10)17-6-4-2/h2,7H,3,5-6H2,1H3,(H,12,13,16).
What are the key properties of 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 248.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).