8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C25H27N5S — CID 24594204

IUPAC8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESc1ccc(Cn2c(CN3CCCCC3)nnc2SCc2cccc3cccnc23)cc1
InChIInChI=1S/C25H27N5S/c1-3-9-20(10-4-1)17-30-23(18-29-15-5-2-6-16-29)27-28-25(30)31-19-22-12-7-11-21-13-8-14-26-24(21)22/h1,3-4,7-14H,2,5-6,15-19H2
InChIKeyLHGOZHJPUBFQJO-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.15
Rot. Bonds7

About 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 24594204) has the molecular formula C25H27N5S and a molecular weight of 429.59 g/mol. Its IUPAC name is 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID24594204
Molecular FormulaC25H27N5S
Molecular Weight429.59 g/mol
Exact Mass429.20
IUPAC Name8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESc1ccc(Cn2c(CN3CCCCC3)nnc2SCc2cccc3cccnc23)cc1
InChIInChI=1S/C25H27N5S/c1-3-9-20(10-4-1)17-30-23(18-29-15-5-2-6-16-29)27-28-25(30)31-19-22-12-7-11-21-13-8-14-26-24(21)22/h1,3-4,7-14H,2,5-6,15-19H2
InChIKeyLHGOZHJPUBFQJO-UHFFFAOYSA-N
XLogP5.15
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline with MolForge

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Related Compounds

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 32753162
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859
1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 112806549
1-[3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 16515393
5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 42425716
4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524423
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 33016041

Frequently Asked Questions

What is the IUPAC name of 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 24594204) is 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is c1ccc(Cn2c(CN3CCCCC3)nnc2SCc2cccc3cccnc23)cc1.
What is the InChIKey of 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is LHGOZHJPUBFQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5S/c1-3-9-20(10-4-1)17-30-23(18-29-15-5-2-6-16-29)27-28-25(30)31-19-22-12-7-11-21-13-8-14-26-24(21)22/h1,3-4,7-14H,2,5-6,15-19H2.
What are the key properties of 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 429.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 24594204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).