5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole

C11H11N3O2 — CID 67576363

IUPAC5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole
SMILESCC1OC(c2cnnn2-c2ccccc2)O1
InChIInChI=1S/C11H11N3O2/c1-8-15-11(16-8)10-7-12-13-14(10)9-5-3-2-4-6-9/h2-8,11H,1H3
InChIKeyIEOCVILMWYMNEB-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.66
Rot. Bonds2

About 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole

5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole (PubChem CID 67576363) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole.

Molecular Properties

Compound Name5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole
PubChem CID67576363
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole
SMILESCC1OC(c2cnnn2-c2ccccc2)O1
InChIInChI=1S/C11H11N3O2/c1-8-15-11(16-8)10-7-12-13-14(10)9-5-3-2-4-6-9/h2-8,11H,1H3
InChIKeyIEOCVILMWYMNEB-UHFFFAOYSA-N
XLogP1.66
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole?
The IUPAC name of 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole (CID 67576363) is 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole.
What is the SMILES notation for 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole?
The canonical SMILES for 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole is CC1OC(c2cnnn2-c2ccccc2)O1.
What is the InChIKey of 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole?
The InChIKey is IEOCVILMWYMNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-15-11(16-8)10-7-12-13-14(10)9-5-3-2-4-6-9/h2-8,11H,1H3.
What are the key properties of 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole?
5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole has a molecular weight of 217.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,3-dioxetan-2-yl)-1-phenyltriazole is sourced from PubChem (CID 67576363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).