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

C14H14N4OS — CID 167462228

IUPAC3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(Sc3ccccc3)n12
InChIInChI=1S/C14H14N4OS/c1-2-6-10-9-12(19)15-13-16-17-14(18(10)13)20-11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3,(H,15,16,19)
InChIKeyGWTWKIYNQJAIIQ-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.52
Rot. Bonds4

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

3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462228) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462228
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(Sc3ccccc3)n12
InChIInChI=1S/C14H14N4OS/c1-2-6-10-9-12(19)15-13-16-17-14(18(10)13)20-11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3,(H,15,16,19)
InChIKeyGWTWKIYNQJAIIQ-UHFFFAOYSA-N
XLogP2.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732017
5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732054
ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate
CID 135732057
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732097
ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
CID 136890981
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 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135986199
3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462337
3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136637186
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
5-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135938309
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 136636964

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462228) is 3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(Sc3ccccc3)n12.
What is the InChIKey of 3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is GWTWKIYNQJAIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-2-6-10-9-12(19)15-13-16-17-14(18(10)13)20-11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3,(H,15,16,19).
What are the key properties of 3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 286.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).