1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H22N4O3S — CID 4783075

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O3S/c27-18(16-8-9-19-20(12-16)29-15-28-19)14-30-22-24-23-21(13-25-10-4-5-11-25)26(22)17-6-2-1-3-7-17/h1-3,6-9,12H,4-5,10-11,13-15H2
InChIKeyGULJPENZROZCOL-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.57
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4783075) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4783075
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O3S/c27-18(16-8-9-19-20(12-16)29-15-28-19)14-30-22-24-23-21(13-25-10-4-5-11-25)26(22)17-6-2-1-3-7-17/h1-3,6-9,12H,4-5,10-11,13-15H2
InChIKeyGULJPENZROZCOL-UHFFFAOYSA-N
XLogP3.57
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4783075) is 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GULJPENZROZCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-18(16-8-9-19-20(12-16)29-15-28-19)14-30-22-24-23-21(13-25-10-4-5-11-25)26(22)17-6-2-1-3-7-17/h1-3,6-9,12H,4-5,10-11,13-15H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 422.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4783075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).