4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine

C20H28N4OS — CID 96580253

IUPAC4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESc1ccc(-n2c(CC3CCNCC3)nnc2SC[C@@H]2CCCCO2)cc1
InChIInChI=1S/C20H28N4OS/c1-2-6-17(7-3-1)24-19(14-16-9-11-21-12-10-16)22-23-20(24)26-15-18-8-4-5-13-25-18/h1-3,6-7,16,18,21H,4-5,8-15H2/t18-/m0/s1
InChIKeyQJHRKACOPQWXDS-SFHVURJKSA-N
MW372.54 g/mol
LogP3.47
Rot. Bonds6

About 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine

4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 96580253) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID96580253
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESc1ccc(-n2c(CC3CCNCC3)nnc2SC[C@@H]2CCCCO2)cc1
InChIInChI=1S/C20H28N4OS/c1-2-6-17(7-3-1)24-19(14-16-9-11-21-12-10-16)22-23-20(24)26-15-18-8-4-5-13-25-18/h1-3,6-7,16,18,21H,4-5,8-15H2/t18-/m0/s1
InChIKeyQJHRKACOPQWXDS-SFHVURJKSA-N
XLogP3.47
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine with MolForge

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Related Compounds

2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
CID 154895788
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 78814475
5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole
CID 8003667
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 43001517
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 126440490

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine (CID 96580253) is 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine is c1ccc(-n2c(CC3CCNCC3)nnc2SC[C@@H]2CCCCO2)cc1.
What is the InChIKey of 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is QJHRKACOPQWXDS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-2-6-17(7-3-1)24-19(14-16-9-11-21-12-10-16)22-23-20(24)26-15-18-8-4-5-13-25-18/h1-3,6-7,16,18,21H,4-5,8-15H2/t18-/m0/s1.
What are the key properties of 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 372.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 96580253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).