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

C18H24N4OS — CID 78814475

IUPAC1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
SMILESc1ccc(-n2c(SCC3CCCO3)nnc2N2CCCCC2)cc1
InChIInChI=1S/C18H24N4OS/c1-3-8-15(9-4-1)22-17(21-11-5-2-6-12-21)19-20-18(22)24-14-16-10-7-13-23-16/h1,3-4,8-9,16H,2,5-7,10-14H2
InChIKeyCGRSYDWMEGBFOS-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.53
Rot. Bonds5

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

1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 78814475) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
PubChem CID78814475
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
SMILESc1ccc(-n2c(SCC3CCCO3)nnc2N2CCCCC2)cc1
InChIInChI=1S/C18H24N4OS/c1-3-8-15(9-4-1)22-17(21-11-5-2-6-12-21)19-20-18(22)24-14-16-10-7-13-23-16/h1,3-4,8-9,16H,2,5-7,10-14H2
InChIKeyCGRSYDWMEGBFOS-UHFFFAOYSA-N
XLogP3.53
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
3-methyl-5-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17487735
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 41216806
4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 96580253
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 43001517
5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole
CID 8003667
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51210182

Frequently Asked Questions

What is the IUPAC name of 1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine (CID 78814475) is 1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine is c1ccc(-n2c(SCC3CCCO3)nnc2N2CCCCC2)cc1.
What is the InChIKey of 1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is CGRSYDWMEGBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-3-8-15(9-4-1)22-17(21-11-5-2-6-12-21)19-20-18(22)24-14-16-10-7-13-23-16/h1,3-4,8-9,16H,2,5-7,10-14H2.
What are the key properties of 1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine?
1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 344.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 78814475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).