4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine

C25H29ClN4OS — CID 25290295

IUPAC4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C25H29ClN4OS/c1-3-12-30-24(27-28-25(30)32-18-20-7-4-8-22(26)15-20)21-10-13-29(14-11-21)17-19-6-5-9-23(16-19)31-2/h3-9,15-16,21H,1,10-14,17-18H2,2H3
InChIKeyTZHOHWHQDMHJBF-UHFFFAOYSA-N
MW469.05 g/mol
LogP5.80
Rot. Bonds9

About 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine

4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine (PubChem CID 25290295) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine
PubChem CID25290295
Molecular FormulaC25H29ClN4OS
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC Name4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C25H29ClN4OS/c1-3-12-30-24(27-28-25(30)32-18-20-7-4-8-22(26)15-20)21-10-13-29(14-11-21)17-19-6-5-9-23(16-19)31-2/h3-9,15-16,21H,1,10-14,17-18H2,2H3
InChIKeyTZHOHWHQDMHJBF-UHFFFAOYSA-N
XLogP5.80
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine
CID 75102176
6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline
CID 26280234
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 42988299
3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761
3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide
CID 51091008
3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 6466318
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639288
6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691773
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
4-[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1-[(3-chlorophenyl)methyl]piperidine
CID 26329379
3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635986
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19641623

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine?
The IUPAC name of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine (CID 25290295) is 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine is C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc(OC)c2)CC1.
What is the InChIKey of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine?
The InChIKey is TZHOHWHQDMHJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c1-3-12-30-24(27-28-25(30)32-18-20-7-4-8-22(26)15-20)21-10-13-29(14-11-21)17-19-6-5-9-23(16-19)31-2/h3-9,15-16,21H,1,10-14,17-18H2,2H3.
What are the key properties of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine?
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine has a molecular weight of 469.05 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 25290295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).