1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole

C15H18N4O — CID 121183845

IUPAC1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole
SMILESc1ccc2c(c1)CCOC2CN1CC(n2ccnn2)C1
InChIInChI=1S/C15H18N4O/c1-2-4-14-12(3-1)5-8-20-15(14)11-18-9-13(10-18)19-7-6-16-17-19/h1-4,6-7,13,15H,5,8-11H2
InChIKeySJQMOOLPEQUXCD-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.45
Rot. Bonds3

About 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole

1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole (PubChem CID 121183845) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole.

Molecular Properties

Compound Name1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole
PubChem CID121183845
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole
SMILESc1ccc2c(c1)CCOC2CN1CC(n2ccnn2)C1
InChIInChI=1S/C15H18N4O/c1-2-4-14-12(3-1)5-8-20-15(14)11-18-9-13(10-18)19-7-6-16-17-19/h1-4,6-7,13,15H,5,8-11H2
InChIKeySJQMOOLPEQUXCD-UHFFFAOYSA-N
XLogP1.45
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole?
The IUPAC name of 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole (CID 121183845) is 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole.
What is the SMILES notation for 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole?
The canonical SMILES for 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole is c1ccc2c(c1)CCOC2CN1CC(n2ccnn2)C1.
What is the InChIKey of 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole?
The InChIKey is SJQMOOLPEQUXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-4-14-12(3-1)5-8-20-15(14)11-18-9-13(10-18)19-7-6-16-17-19/h1-4,6-7,13,15H,5,8-11H2.
What are the key properties of 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole?
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole has a molecular weight of 270.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole is sourced from PubChem (CID 121183845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).