1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole

C13H15N3O2 — CID 68960770

IUPAC1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole
SMILESc1ccc(-c2cn(CCC3OCCO3)nn2)cc1
InChIInChI=1S/C13H15N3O2/c1-2-4-11(5-3-1)12-10-16(15-14-12)7-6-13-17-8-9-18-13/h1-5,10,13H,6-9H2
InChIKeyDLYLHXRSMVKOGS-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.71
Rot. Bonds4

About 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole

1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole (PubChem CID 68960770) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole
PubChem CID68960770
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole
SMILESc1ccc(-c2cn(CCC3OCCO3)nn2)cc1
InChIInChI=1S/C13H15N3O2/c1-2-4-11(5-3-1)12-10-16(15-14-12)7-6-13-17-8-9-18-13/h1-5,10,13H,6-9H2
InChIKeyDLYLHXRSMVKOGS-UHFFFAOYSA-N
XLogP1.71
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole (CID 68960770) is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole is c1ccc(-c2cn(CCC3OCCO3)nn2)cc1.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole?
The InChIKey is DLYLHXRSMVKOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-4-11(5-3-1)12-10-16(15-14-12)7-6-13-17-8-9-18-13/h1-5,10,13H,6-9H2.
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole?
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole has a molecular weight of 245.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyltriazole is sourced from PubChem (CID 68960770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).