6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline

C15H14N4S — CID 2823552

IUPAC6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline
SMILESC=CCn1c(SC)nnc1-c1ccc2ncccc2c1
InChIInChI=1S/C15H14N4S/c1-3-9-19-14(17-18-15(19)20-2)12-6-7-13-11(10-12)5-4-8-16-13/h3-8,10H,1,9H2,2H3
InChIKeyXLWOIYPFTPVDAA-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.40
Rot. Bonds4

About 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline

6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline (PubChem CID 2823552) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline.

Molecular Properties

Compound Name6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline
PubChem CID2823552
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline
SMILESC=CCn1c(SC)nnc1-c1ccc2ncccc2c1
InChIInChI=1S/C15H14N4S/c1-3-9-19-14(17-18-15(19)20-2)12-6-7-13-11(10-12)5-4-8-16-13/h3-8,10H,1,9H2,2H3
InChIKeyXLWOIYPFTPVDAA-UHFFFAOYSA-N
XLogP3.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline?
The IUPAC name of 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline (CID 2823552) is 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline.
What is the SMILES notation for 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline?
The canonical SMILES for 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline is C=CCn1c(SC)nnc1-c1ccc2ncccc2c1.
What is the InChIKey of 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline?
The InChIKey is XLWOIYPFTPVDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-3-9-19-14(17-18-15(19)20-2)12-6-7-13-11(10-12)5-4-8-16-13/h3-8,10H,1,9H2,2H3.
What are the key properties of 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline?
6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline has a molecular weight of 282.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)quinoline is sourced from PubChem (CID 2823552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).