4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine

C22H30N4OS — CID 45489146

IUPAC4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
SMILESCn1c(SCC2CCCO2)nnc1C1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H30N4OS/c1-25-21(23-24-22(25)28-17-20-10-6-16-27-20)19-11-14-26(15-12-19)13-5-9-18-7-3-2-4-8-18/h2-5,7-9,19-20H,6,10-17H2,1H3/b9-5+
InChIKeyOETVVOULBDPCEJ-WEVVVXLNSA-N
MW398.58 g/mol
LogP3.98
Rot. Bonds7

About 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine

4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine (PubChem CID 45489146) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine.

Molecular Properties

Compound Name4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
PubChem CID45489146
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
SMILESCn1c(SCC2CCCO2)nnc1C1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H30N4OS/c1-25-21(23-24-22(25)28-17-20-10-6-16-27-20)19-11-14-26(15-12-19)13-5-9-18-7-3-2-4-8-18/h2-5,7-9,19-20H,6,10-17H2,1H3/b9-5+
InChIKeyOETVVOULBDPCEJ-WEVVVXLNSA-N
XLogP3.98
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
The IUPAC name of 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine (CID 45489146) is 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine.
What is the SMILES notation for 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
The canonical SMILES for 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine is Cn1c(SCC2CCCO2)nnc1C1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
The InChIKey is OETVVOULBDPCEJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-25-21(23-24-22(25)28-17-20-10-6-16-27-20)19-11-14-26(15-12-19)13-5-9-18-7-3-2-4-8-18/h2-5,7-9,19-20H,6,10-17H2,1H3/b9-5+.
What are the key properties of 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine?
4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine has a molecular weight of 398.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine is sourced from PubChem (CID 45489146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).