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

C19H18N4OS — CID 135831671

IUPAC3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3cccc4ccccc34)n12
InChIInChI=1S/C19H18N4OS/c1-2-6-15-11-17(24)20-18-21-22-19(23(15)18)25-12-14-9-5-8-13-7-3-4-10-16(13)14/h3-5,7-11H,2,6,12H2,1H3,(H,20,21,24)
InChIKeyHTIPCXMPGWPBFV-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.82
Rot. Bonds5

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

3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135831671) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135831671
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3cccc4ccccc34)n12
InChIInChI=1S/C19H18N4OS/c1-2-6-15-11-17(24)20-18-21-22-19(23(15)18)25-12-14-9-5-8-13-7-3-4-10-16(13)14/h3-5,7-11H,2,6,12H2,1H3,(H,20,21,24)
InChIKeyHTIPCXMPGWPBFV-UHFFFAOYSA-N
XLogP3.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135831671) is 3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(SCc3cccc4ccccc34)n12.
What is the InChIKey of 3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is HTIPCXMPGWPBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-2-6-15-11-17(24)20-18-21-22-19(23(15)18)25-12-14-9-5-8-13-7-3-4-10-16(13)14/h3-5,7-11H,2,6,12H2,1H3,(H,20,21,24).
What are the key properties of 3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 350.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135831671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).