5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

C21H21N3S — CID 21000115

IUPAC5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc(C)c2c(c1)c(C)cc1nnc(SCCc3ccccc3)n12
InChIInChI=1S/C21H21N3S/c1-14-11-16(3)20-18(12-14)15(2)13-19-22-23-21(24(19)20)25-10-9-17-7-5-4-6-8-17/h4-8,11-13H,9-10H2,1-3H3
InChIKeyXHTZYBLCZIJBAY-UHFFFAOYSA-N
MW347.49 g/mol
LogP5.14
Rot. Bonds4

About 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 21000115) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID21000115
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc(C)c2c(c1)c(C)cc1nnc(SCCc3ccccc3)n12
InChIInChI=1S/C21H21N3S/c1-14-11-16(3)20-18(12-14)15(2)13-19-22-23-21(24(19)20)25-10-9-17-7-5-4-6-8-17/h4-8,11-13H,9-10H2,1-3H3
InChIKeyXHTZYBLCZIJBAY-UHFFFAOYSA-N
XLogP5.14
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (CID 21000115) is 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc(C)c2c(c1)c(C)cc1nnc(SCCc3ccccc3)n12.
What is the InChIKey of 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is XHTZYBLCZIJBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-14-11-16(3)20-18(12-14)15(2)13-19-22-23-21(24(19)20)25-10-9-17-7-5-4-6-8-17/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 347.49 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,9-trimethyl-1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 21000115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).