3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine

C17H15N5S — CID 43955337

IUPAC3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESCCn1nnc2c(SCc3cccc4ccccc34)ncnc21
InChIInChI=1S/C17H15N5S/c1-2-22-16-15(20-21-22)17(19-11-18-16)23-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,2,10H2,1H3
InChIKeyGAPXJYOVXGCBGA-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.69
Rot. Bonds4

About 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine

3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine (PubChem CID 43955337) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
PubChem CID43955337
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESCCn1nnc2c(SCc3cccc4ccccc34)ncnc21
InChIInChI=1S/C17H15N5S/c1-2-22-16-15(20-21-22)17(19-11-18-16)23-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,2,10H2,1H3
InChIKeyGAPXJYOVXGCBGA-UHFFFAOYSA-N
XLogP3.69
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine (CID 43955337) is 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine is CCn1nnc2c(SCc3cccc4ccccc34)ncnc21.
What is the InChIKey of 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The InChIKey is GAPXJYOVXGCBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-2-22-16-15(20-21-22)17(19-11-18-16)23-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,2,10H2,1H3.
What are the key properties of 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine has a molecular weight of 321.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(naphthalen-1-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 43955337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).