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

C24H29ClN4O2S — CID 45167491

IUPAC1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCC2CCCO2)nnc1C1CCN(Cc2ccc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C24H29ClN4O2S/c1-28-23(26-27-24(28)32-16-21-6-3-13-30-21)17-9-11-29(12-10-17)15-20-7-8-22(31-20)18-4-2-5-19(25)14-18/h2,4-5,7-8,14,17,21H,3,6,9-13,15-16H2,1H3
InChIKeyLREHISQULGNVLJ-UHFFFAOYSA-N
MW473.04 g/mol
LogP5.38
Rot. Bonds7

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

1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 45167491) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID45167491
Molecular FormulaC24H29ClN4O2S
Molecular Weight473.04 g/mol
Exact Mass472.17
IUPAC Name1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCC2CCCO2)nnc1C1CCN(Cc2ccc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C24H29ClN4O2S/c1-28-23(26-27-24(28)32-16-21-6-3-13-30-21)17-9-11-29(12-10-17)15-20-7-8-22(31-20)18-4-2-5-19(25)14-18/h2,4-5,7-8,14,17,21H,3,6,9-13,15-16H2,1H3
InChIKeyLREHISQULGNVLJ-UHFFFAOYSA-N
XLogP5.38
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 45167491) is 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(SCC2CCCO2)nnc1C1CCN(Cc2ccc(-c3cccc(Cl)c3)o2)CC1.
What is the InChIKey of 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is LREHISQULGNVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c1-28-23(26-27-24(28)32-16-21-6-3-13-30-21)17-9-11-29(12-10-17)15-20-7-8-22(31-20)18-4-2-5-19(25)14-18/h2,4-5,7-8,14,17,21H,3,6,9-13,15-16H2,1H3.
What are the key properties of 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 473.04 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 45167491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).