3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine

C25H31N5O2S — CID 45218671

IUPAC3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
SMILESCOc1cccc(-n2c(SCC3CCCO3)nnc2C2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C25H31N5O2S/c1-31-22-7-2-6-21(15-22)30-24(27-28-25(30)33-18-23-8-4-14-32-23)20-9-12-29(13-10-20)17-19-5-3-11-26-16-19/h2-3,5-7,11,15-16,20,23H,4,8-10,12-14,17-18H2,1H3
InChIKeyZPPYRSFZXJIPFF-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.32
Rot. Bonds8

About 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine

3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine (PubChem CID 45218671) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
PubChem CID45218671
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
SMILESCOc1cccc(-n2c(SCC3CCCO3)nnc2C2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C25H31N5O2S/c1-31-22-7-2-6-21(15-22)30-24(27-28-25(30)33-18-23-8-4-14-32-23)20-9-12-29(13-10-20)17-19-5-3-11-26-16-19/h2-3,5-7,11,15-16,20,23H,4,8-10,12-14,17-18H2,1H3
InChIKeyZPPYRSFZXJIPFF-UHFFFAOYSA-N
XLogP4.32
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 45241142
4-[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1-[(3-chlorophenyl)methyl]piperidine
CID 26329379
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
CID 42481149
4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
CID 45230266
2-methyl-6-[[4-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 42398370
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
1-(furan-3-ylmethyl)-4-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 26357784
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 42437685
3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 42966777
1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 78814475

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine?
The IUPAC name of 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine (CID 45218671) is 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine is COc1cccc(-n2c(SCC3CCCO3)nnc2C2CCN(Cc3cccnc3)CC2)c1.
What is the InChIKey of 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine?
The InChIKey is ZPPYRSFZXJIPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-31-22-7-2-6-21(15-22)30-24(27-28-25(30)33-18-23-8-4-14-32-23)20-9-12-29(13-10-20)17-19-5-3-11-26-16-19/h2-3,5-7,11,15-16,20,23H,4,8-10,12-14,17-18H2,1H3.
What are the key properties of 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine?
3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine has a molecular weight of 465.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine is sourced from PubChem (CID 45218671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).