3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine

C22H34N6S — CID 6489371

IUPAC3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
SMILESCC(C)n1c(SCCN2CCCC2)nnc1C1CCCN(Cc2cccnc2)C1
InChIInChI=1S/C22H34N6S/c1-18(2)28-21(24-25-22(28)29-14-13-26-10-3-4-11-26)20-8-6-12-27(17-20)16-19-7-5-9-23-15-19/h5,7,9,15,18,20H,3-4,6,8,10-14,16-17H2,1-2H3
InChIKeyJASPYXXDWHTBJV-UHFFFAOYSA-N
MW414.62 g/mol
LogP3.82
Rot. Bonds8

About 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine

3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine (PubChem CID 6489371) has the molecular formula C22H34N6S and a molecular weight of 414.62 g/mol. Its IUPAC name is 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
PubChem CID6489371
Molecular FormulaC22H34N6S
Molecular Weight414.62 g/mol
Exact Mass414.26
IUPAC Name3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
SMILESCC(C)n1c(SCCN2CCCC2)nnc1C1CCCN(Cc2cccnc2)C1
InChIInChI=1S/C22H34N6S/c1-18(2)28-21(24-25-22(28)29-14-13-26-10-3-4-11-26)20-8-6-12-27(17-20)16-19-7-5-9-23-15-19/h5,7,9,15,18,20H,3-4,6,8,10-14,16-17H2,1-2H3
InChIKeyJASPYXXDWHTBJV-UHFFFAOYSA-N
XLogP3.82
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine with MolForge

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Related Compounds

3-[[(3S)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97205422
3-[[(3R)-3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyridine
CID 95111353
N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethanamine
CID 55256845
2-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine
CID 110091435
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
3-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 864779
[(2R)-2-(1-hydroxyethyl)pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 126837846
5-methyl-N-[[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]-1,3,4-oxadiazol-2-amine
CID 154757683
3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 154806867
2-methyl-6-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 124952443
3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64858405
1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489427

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine?
The IUPAC name of 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine (CID 6489371) is 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine is CC(C)n1c(SCCN2CCCC2)nnc1C1CCCN(Cc2cccnc2)C1.
What is the InChIKey of 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine?
The InChIKey is JASPYXXDWHTBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6S/c1-18(2)28-21(24-25-22(28)29-14-13-26-10-3-4-11-26)20-8-6-12-27(17-20)16-19-7-5-9-23-15-19/h5,7,9,15,18,20H,3-4,6,8,10-14,16-17H2,1-2H3.
What are the key properties of 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine?
3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine has a molecular weight of 414.62 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine is sourced from PubChem (CID 6489371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).