4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one

C8H5BrIN3O — CID 130499941

IUPAC4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(I)c(Br)c1
InChIInChI=1S/C8H5BrIN3O/c9-6-3-5(1-2-7(6)10)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyRBLQQOGPCQWBGZ-UHFFFAOYSA-N
MW365.96 g/mol
LogP1.93
Rot. Bonds1

About 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one

4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 130499941) has the molecular formula C8H5BrIN3O and a molecular weight of 365.96 g/mol. Its IUPAC name is 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one
PubChem CID130499941
Molecular FormulaC8H5BrIN3O
Molecular Weight365.96 g/mol
Exact Mass364.87
IUPAC Name4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(I)c(Br)c1
InChIInChI=1S/C8H5BrIN3O/c9-6-3-5(1-2-7(6)10)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyRBLQQOGPCQWBGZ-UHFFFAOYSA-N
XLogP1.93
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.96
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one (CID 130499941) is 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(I)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RBLQQOGPCQWBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrIN3O/c9-6-3-5(1-2-7(6)10)13-4-11-12-8(13)14/h1-4H,(H,12,14).
What are the key properties of 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one?
4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 365.96 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 130499941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).