5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole

C21H22N4O2 — CID 21180383

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
SMILESc1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H22N4O2/c1-2-9-25(8-1)14-15-4-3-5-16(12-15)20-22-21(24-23-20)17-6-7-18-19(13-17)27-11-10-26-18/h3-7,12-13H,1-2,8-11,14H2,(H,22,23,24)
InChIKeyDRDZEWGTUSKAQJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.51
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 21180383) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
PubChem CID21180383
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
SMILESc1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H22N4O2/c1-2-9-25(8-1)14-15-4-3-5-16(12-15)20-22-21(24-23-20)17-6-7-18-19(13-17)27-11-10-26-18/h3-7,12-13H,1-2,8-11,14H2,(H,22,23,24)
InChIKeyDRDZEWGTUSKAQJ-UHFFFAOYSA-N
XLogP3.51
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole (CID 21180383) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole is c1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is DRDZEWGTUSKAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-9-25(8-1)14-15-4-3-5-16(12-15)20-22-21(24-23-20)17-6-7-18-19(13-17)27-11-10-26-18/h3-7,12-13H,1-2,8-11,14H2,(H,22,23,24).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 362.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 21180383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).