4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine

C26H31ClN4OS — CID 45230266

IUPAC4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
SMILESClc1ccc(CN2CCC(c3nnc(SCC4CCCO4)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31ClN4OS/c27-23-10-8-21(9-11-23)17-30-14-12-22(13-15-30)25-28-29-26(33-19-24-7-4-16-32-24)31(25)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,22,24H,4,7,12-19H2
InChIKeyXCXCNFFTLCMVMY-UHFFFAOYSA-N
MW483.08 g/mol
LogP5.63
Rot. Bonds8

About 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine

4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine (PubChem CID 45230266) has the molecular formula C26H31ClN4OS and a molecular weight of 483.08 g/mol. Its IUPAC name is 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
PubChem CID45230266
Molecular FormulaC26H31ClN4OS
Molecular Weight483.08 g/mol
Exact Mass482.19
IUPAC Name4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
SMILESClc1ccc(CN2CCC(c3nnc(SCC4CCCO4)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31ClN4OS/c27-23-10-8-21(9-11-23)17-30-14-12-22(13-15-30)25-28-29-26(33-19-24-7-4-16-32-24)31(25)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,22,24H,4,7,12-19H2
InChIKeyXCXCNFFTLCMVMY-UHFFFAOYSA-N
XLogP5.63
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.08
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine with MolForge

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Related Compounds

4-[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1-[(3-chlorophenyl)methyl]piperidine
CID 26329379
1-(furan-3-ylmethyl)-4-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 26357784
3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054654
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 74497884
4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 26337294
1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole
CID 47124186
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 5211736
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
4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
CID 42468528
3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 45218671

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine?
The IUPAC name of 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine (CID 45230266) is 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine.
What is the SMILES notation for 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine?
The canonical SMILES for 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine is Clc1ccc(CN2CCC(c3nnc(SCC4CCCO4)n3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine?
The InChIKey is XCXCNFFTLCMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4OS/c27-23-10-8-21(9-11-23)17-30-14-12-22(13-15-30)25-28-29-26(33-19-24-7-4-16-32-24)31(25)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,22,24H,4,7,12-19H2.
What are the key properties of 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine?
4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine has a molecular weight of 483.08 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine is sourced from PubChem (CID 45230266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).