1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole

C13H14IN3O2 — CID 66957819

IUPAC1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole
SMILESIc1c(-c2ccccc2)nnn1CCC1OCCO1
InChIInChI=1S/C13H14IN3O2/c14-13-12(10-4-2-1-3-5-10)15-16-17(13)7-6-11-18-8-9-19-11/h1-5,11H,6-9H2
InChIKeyOFLOMPRGMRESHS-UHFFFAOYSA-N
MW371.18 g/mol
LogP2.31
Rot. Bonds4

About 1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole

1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole (PubChem CID 66957819) has the molecular formula C13H14IN3O2 and a molecular weight of 371.18 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole
PubChem CID66957819
Molecular FormulaC13H14IN3O2
Molecular Weight371.18 g/mol
Exact Mass371.01
IUPAC Name1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole
SMILESIc1c(-c2ccccc2)nnn1CCC1OCCO1
InChIInChI=1S/C13H14IN3O2/c14-13-12(10-4-2-1-3-5-10)15-16-17(13)7-6-11-18-8-9-19-11/h1-5,11H,6-9H2
InChIKeyOFLOMPRGMRESHS-UHFFFAOYSA-N
XLogP2.31
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole (CID 66957819) is 1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole is Ic1c(-c2ccccc2)nnn1CCC1OCCO1.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole?
The InChIKey is OFLOMPRGMRESHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2/c14-13-12(10-4-2-1-3-5-10)15-16-17(13)7-6-11-18-8-9-19-11/h1-5,11H,6-9H2.
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole?
1-[2-(1,3-dioxolan-2-yl)ethyl]-5-iodo-4-phenyltriazole has a molecular weight of 371.18 g/mol, XLogP of 2.31, 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]-5-iodo-4-phenyltriazole is sourced from PubChem (CID 66957819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).