2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C13H9IN4O2 — CID 66271979

IUPAC2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(Cn1nc2cnccn2c1=O)c1ccc(I)cc1
InChIInChI=1S/C13H9IN4O2/c14-10-3-1-9(2-4-10)11(19)8-18-13(20)17-6-5-15-7-12(17)16-18/h1-7H,8H2
InChIKeyYNCZSPFYCKAEMN-UHFFFAOYSA-N
MW380.15 g/mol
LogP1.38
Rot. Bonds3

About 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271979) has the molecular formula C13H9IN4O2 and a molecular weight of 380.15 g/mol. Its IUPAC name is 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271979
Molecular FormulaC13H9IN4O2
Molecular Weight380.15 g/mol
Exact Mass379.98
IUPAC Name2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(Cn1nc2cnccn2c1=O)c1ccc(I)cc1
InChIInChI=1S/C13H9IN4O2/c14-10-3-1-9(2-4-10)11(19)8-18-13(20)17-6-5-15-7-12(17)16-18/h1-7H,8H2
InChIKeyYNCZSPFYCKAEMN-UHFFFAOYSA-N
XLogP1.38
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271979) is 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=C(Cn1nc2cnccn2c1=O)c1ccc(I)cc1.
What is the InChIKey of 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is YNCZSPFYCKAEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN4O2/c14-10-3-1-9(2-4-10)11(19)8-18-13(20)17-6-5-15-7-12(17)16-18/h1-7H,8H2.
What are the key properties of 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 380.15 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-iodophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).