1-benzyl-3,5-dibromo-1,2,4-triazole

C9H7Br2N3 — CID 1475046

IUPAC1-benzyl-3,5-dibromo-1,2,4-triazole
SMILESBrc1nc(Br)n(Cc2ccccc2)n1
InChIInChI=1S/C9H7Br2N3/c10-8-12-9(11)14(13-8)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYXSNCHAOAYRKCF-UHFFFAOYSA-N
MW316.98 g/mol
LogP2.85
Rot. Bonds2

About 1-benzyl-3,5-dibromo-1,2,4-triazole

1-benzyl-3,5-dibromo-1,2,4-triazole (PubChem CID 1475046) has the molecular formula C9H7Br2N3 and a molecular weight of 316.98 g/mol. Its IUPAC name is 1-benzyl-3,5-dibromo-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-3,5-dibromo-1,2,4-triazole
PubChem CID1475046
Molecular FormulaC9H7Br2N3
Molecular Weight316.98 g/mol
Exact Mass314.90
IUPAC Name1-benzyl-3,5-dibromo-1,2,4-triazole
SMILESBrc1nc(Br)n(Cc2ccccc2)n1
InChIInChI=1S/C9H7Br2N3/c10-8-12-9(11)14(13-8)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYXSNCHAOAYRKCF-UHFFFAOYSA-N
XLogP2.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.98
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dibromo-1,2,4-triazole?
The IUPAC name of 1-benzyl-3,5-dibromo-1,2,4-triazole (CID 1475046) is 1-benzyl-3,5-dibromo-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-3,5-dibromo-1,2,4-triazole?
The canonical SMILES for 1-benzyl-3,5-dibromo-1,2,4-triazole is Brc1nc(Br)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3,5-dibromo-1,2,4-triazole?
The InChIKey is YXSNCHAOAYRKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2N3/c10-8-12-9(11)14(13-8)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1-benzyl-3,5-dibromo-1,2,4-triazole?
1-benzyl-3,5-dibromo-1,2,4-triazole has a molecular weight of 316.98 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dibromo-1,2,4-triazole is sourced from PubChem (CID 1475046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).