5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C14H15N5OS — CID 135732054

IUPAC5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3cccnc3)n12
InChIInChI=1S/C14H15N5OS/c1-2-4-11-7-12(20)16-13-17-18-14(19(11)13)21-9-10-5-3-6-15-8-10/h3,5-8H,2,4,9H2,1H3,(H,16,17,20)
InChIKeyXIIFAELWRNYUEI-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.06
Rot. Bonds5

About 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732054) has the molecular formula C14H15N5OS and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732054
Molecular FormulaC14H15N5OS
Molecular Weight301.37 g/mol
Exact Mass301.10
IUPAC Name5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3cccnc3)n12
InChIInChI=1S/C14H15N5OS/c1-2-4-11-7-12(20)16-13-17-18-14(19(11)13)21-9-10-5-3-6-15-8-10/h3,5-8H,2,4,9H2,1H3,(H,16,17,20)
InChIKeyXIIFAELWRNYUEI-UHFFFAOYSA-N
XLogP2.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one with MolForge

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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
3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462228
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
methyl 4-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzoate
CID 136637046
ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
CID 136890981
3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136637186
6-[[4-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4068478
3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462337
5,7-dipropyl-2-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915229
N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637022
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 136637020

Frequently Asked Questions

What is the IUPAC name of 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732054) is 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(SCc3cccnc3)n12.
What is the InChIKey of 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is XIIFAELWRNYUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-2-4-11-7-12(20)16-13-17-18-14(19(11)13)21-9-10-5-3-6-15-8-10/h3,5-8H,2,4,9H2,1H3,(H,16,17,20).
What are the key properties of 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 301.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).