5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

C21H22N4O2S — CID 3324764

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2)nc(C2COc3ccccc3O2)n1-c1ccccc1
InChIInChI=1S/C21H22N4O2S/c28-21-24(15-23-12-6-7-13-23)22-20(25(21)16-8-2-1-3-9-16)19-14-26-17-10-4-5-11-18(17)27-19/h1-5,8-11,19H,6-7,12-15H2
InChIKeyAGMYGVCNMJLIPV-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.97
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 3324764) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID3324764
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2)nc(C2COc3ccccc3O2)n1-c1ccccc1
InChIInChI=1S/C21H22N4O2S/c28-21-24(15-23-12-6-7-13-23)22-20(25(21)16-8-2-1-3-9-16)19-14-26-17-10-4-5-11-18(17)27-19/h1-5,8-11,19H,6-7,12-15H2
InChIKeyAGMYGVCNMJLIPV-UHFFFAOYSA-N
XLogP3.97
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 3324764) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is S=c1n(CN2CCCC2)nc(C2COc3ccccc3O2)n1-c1ccccc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is AGMYGVCNMJLIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c28-21-24(15-23-12-6-7-13-23)22-20(25(21)16-8-2-1-3-9-16)19-14-26-17-10-4-5-11-18(17)27-19/h1-5,8-11,19H,6-7,12-15H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 394.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 3324764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).