2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone

C10H7Br2N3O — CID 1490482

IUPAC2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone
SMILESO=C(Cn1nc(Br)nc1Br)c1ccccc1
InChIInChI=1S/C10H7Br2N3O/c11-9-13-10(12)15(14-9)6-8(16)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyDVXLIQUFJYKXNL-UHFFFAOYSA-N
MW344.99 g/mol
LogP2.69
Rot. Bonds3

About 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone

2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone (PubChem CID 1490482) has the molecular formula C10H7Br2N3O and a molecular weight of 344.99 g/mol. Its IUPAC name is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone
PubChem CID1490482
Molecular FormulaC10H7Br2N3O
Molecular Weight344.99 g/mol
Exact Mass342.90
IUPAC Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone
SMILESO=C(Cn1nc(Br)nc1Br)c1ccccc1
InChIInChI=1S/C10H7Br2N3O/c11-9-13-10(12)15(14-9)6-8(16)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyDVXLIQUFJYKXNL-UHFFFAOYSA-N
XLogP2.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.99
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone (CID 1490482) is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone is O=C(Cn1nc(Br)nc1Br)c1ccccc1.
What is the InChIKey of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone?
The InChIKey is DVXLIQUFJYKXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2N3O/c11-9-13-10(12)15(14-9)6-8(16)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone?
2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone has a molecular weight of 344.99 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-phenylethanone is sourced from PubChem (CID 1490482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).