1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

C16H20N4O2 — CID 95308395

IUPAC1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESc1cc(CN2CCC[C@@H]2Cn2cncn2)c2c(c1)OCCO2
InChIInChI=1S/C16H20N4O2/c1-3-13(16-15(5-1)21-7-8-22-16)9-19-6-2-4-14(19)10-20-12-17-11-18-20/h1,3,5,11-12,14H,2,4,6-10H2/t14-/m1/s1
InChIKeyYYQGYGXAHINRAK-CQSZACIVSA-N
MW300.36 g/mol
LogP1.71
Rot. Bonds4

About 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 95308395) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID95308395
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESc1cc(CN2CCC[C@@H]2Cn2cncn2)c2c(c1)OCCO2
InChIInChI=1S/C16H20N4O2/c1-3-13(16-15(5-1)21-7-8-22-16)9-19-6-2-4-14(19)10-20-12-17-11-18-20/h1,3,5,11-12,14H,2,4,6-10H2/t14-/m1/s1
InChIKeyYYQGYGXAHINRAK-CQSZACIVSA-N
XLogP1.71
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 95308395) is 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is c1cc(CN2CCC[C@@H]2Cn2cncn2)c2c(c1)OCCO2.
What is the InChIKey of 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is YYQGYGXAHINRAK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-13(16-15(5-1)21-7-8-22-16)9-19-6-2-4-14(19)10-20-12-17-11-18-20/h1,3,5,11-12,14H,2,4,6-10H2/t14-/m1/s1.
What are the key properties of 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 300.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 95308395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).