4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine

C15H15N3O3 — CID 165414416

IUPAC4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine
SMILESc1cc(-c2ccc3c(c2)OCO3)ccc1OC1CNNN1
InChIInChI=1S/C15H15N3O3/c1-4-12(21-15-8-16-18-17-15)5-2-10(1)11-3-6-13-14(7-11)20-9-19-13/h1-7,15-18H,8-9H2
InChIKeyNBKBJBBWJSEGCH-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.40
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine

4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine (PubChem CID 165414416) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine
PubChem CID165414416
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine
SMILESc1cc(-c2ccc3c(c2)OCO3)ccc1OC1CNNN1
InChIInChI=1S/C15H15N3O3/c1-4-12(21-15-8-16-18-17-15)5-2-10(1)11-3-6-13-14(7-11)20-9-19-13/h1-7,15-18H,8-9H2
InChIKeyNBKBJBBWJSEGCH-UHFFFAOYSA-N
XLogP1.40
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine (CID 165414416) is 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine is c1cc(-c2ccc3c(c2)OCO3)ccc1OC1CNNN1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine?
The InChIKey is NBKBJBBWJSEGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-4-12(21-15-8-16-18-17-15)5-2-10(1)11-3-6-13-14(7-11)20-9-19-13/h1-7,15-18H,8-9H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine?
4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine has a molecular weight of 285.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)phenoxy]triazolidine is sourced from PubChem (CID 165414416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).