5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline

C25H27N5S — CID 45166719

IUPAC5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline
SMILESCn1c(SCc2ccccc2)nnc1C1CCCN(Cc2cccc3ncccc23)C1
InChIInChI=1S/C25H27N5S/c1-29-24(27-28-25(29)31-18-19-8-3-2-4-9-19)21-11-7-15-30(17-21)16-20-10-5-13-23-22(20)12-6-14-26-23/h2-6,8-10,12-14,21H,7,11,15-18H2,1H3
InChIKeyFLYQQUHVJKFHFP-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.04
Rot. Bonds6

About 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline

5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline (PubChem CID 45166719) has the molecular formula C25H27N5S and a molecular weight of 429.59 g/mol. Its IUPAC name is 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline
PubChem CID45166719
Molecular FormulaC25H27N5S
Molecular Weight429.59 g/mol
Exact Mass429.20
IUPAC Name5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline
SMILESCn1c(SCc2ccccc2)nnc1C1CCCN(Cc2cccc3ncccc23)C1
InChIInChI=1S/C25H27N5S/c1-29-24(27-28-25(29)31-18-19-8-3-2-4-9-19)21-11-7-15-30(17-21)16-20-10-5-13-23-22(20)12-6-14-26-23/h2-6,8-10,12-14,21H,7,11,15-18H2,1H3
InChIKeyFLYQQUHVJKFHFP-UHFFFAOYSA-N
XLogP5.04
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline?
The IUPAC name of 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline (CID 45166719) is 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline.
What is the SMILES notation for 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline?
The canonical SMILES for 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline is Cn1c(SCc2ccccc2)nnc1C1CCCN(Cc2cccc3ncccc23)C1.
What is the InChIKey of 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline?
The InChIKey is FLYQQUHVJKFHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5S/c1-29-24(27-28-25(29)31-18-19-8-3-2-4-9-19)21-11-7-15-30(17-21)16-20-10-5-13-23-22(20)12-6-14-26-23/h2-6,8-10,12-14,21H,7,11,15-18H2,1H3.
What are the key properties of 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline?
5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline has a molecular weight of 429.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]quinoline is sourced from PubChem (CID 45166719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).