7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H7IN4O2 — CID 66281914

IUPAC7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(Oc3ccccc3I)ncn12
InChIInChI=1S/C11H7IN4O2/c12-7-3-1-2-4-8(7)18-10-5-9-14-15-11(17)16(9)6-13-10/h1-6H,(H,15,17)
InChIKeyJNGJFOLYVNCOOT-UHFFFAOYSA-N
MW354.11 g/mol
LogP1.81
Rot. Bonds2

About 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281914) has the molecular formula C11H7IN4O2 and a molecular weight of 354.11 g/mol. Its IUPAC name is 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281914
Molecular FormulaC11H7IN4O2
Molecular Weight354.11 g/mol
Exact Mass353.96
IUPAC Name7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(Oc3ccccc3I)ncn12
InChIInChI=1S/C11H7IN4O2/c12-7-3-1-2-4-8(7)18-10-5-9-14-15-11(17)16(9)6-13-10/h1-6H,(H,15,17)
InChIKeyJNGJFOLYVNCOOT-UHFFFAOYSA-N
XLogP1.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.11
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281914) is 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(Oc3ccccc3I)ncn12.
What is the InChIKey of 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JNGJFOLYVNCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7IN4O2/c12-7-3-1-2-4-8(7)18-10-5-9-14-15-11(17)16(9)6-13-10/h1-6H,(H,15,17).
What are the key properties of 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 354.11 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).