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

C21H22N4O2S — CID 17415228

IUPAC1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
SMILESc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nnc2N2CCCCC2)cc1
InChIInChI=1S/C21H22N4O2S/c1-3-7-17(8-4-1)25-20(24-11-5-2-6-12-24)22-23-21(25)28-14-16-9-10-18-19(13-16)27-15-26-18/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2
InChIKeyIOGBWRIWEGNWNZ-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.28
Rot. Bonds5

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

1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 17415228) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
PubChem CID17415228
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
SMILESc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nnc2N2CCCCC2)cc1
InChIInChI=1S/C21H22N4O2S/c1-3-7-17(8-4-1)25-20(24-11-5-2-6-12-24)22-23-21(25)28-14-16-9-10-18-19(13-16)27-15-26-18/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2
InChIKeyIOGBWRIWEGNWNZ-UHFFFAOYSA-N
XLogP4.28
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
3-methyl-5-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17487735
1-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17401350
1-(azepan-1-yl)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3931610
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17427761
1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 78814475
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51210182
3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 16644053
1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 78847577
1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 112814976
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one
CID 122175178

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine (CID 17415228) is 1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine is c1ccc(-n2c(SCc3ccc4c(c3)OCO4)nnc2N2CCCCC2)cc1.
What is the InChIKey of 1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is IOGBWRIWEGNWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-7-17(8-4-1)25-20(24-11-5-2-6-12-24)22-23-21(25)28-14-16-9-10-18-19(13-16)27-15-26-18/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2.
What are the key properties of 1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine?
1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 394.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 17415228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).