1-[(3-bromophenyl)methyl]-4-phenyltriazole

C15H12BrN3 — CID 14612076

IUPAC1-[(3-bromophenyl)methyl]-4-phenyltriazole
SMILESBrc1cccc(Cn2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C15H12BrN3/c16-14-8-4-5-12(9-14)10-19-11-15(17-18-19)13-6-2-1-3-7-13/h1-9,11H,10H2
InChIKeyIJULZPJJCKRKJE-UHFFFAOYSA-N
MW314.19 g/mol
LogP3.76
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-4-phenyltriazole

1-[(3-bromophenyl)methyl]-4-phenyltriazole (PubChem CID 14612076) has the molecular formula C15H12BrN3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-phenyltriazole
PubChem CID14612076
Molecular FormulaC15H12BrN3
Molecular Weight314.19 g/mol
Exact Mass313.02
IUPAC Name1-[(3-bromophenyl)methyl]-4-phenyltriazole
SMILESBrc1cccc(Cn2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C15H12BrN3/c16-14-8-4-5-12(9-14)10-19-11-15(17-18-19)13-6-2-1-3-7-13/h1-9,11H,10H2
InChIKeyIJULZPJJCKRKJE-UHFFFAOYSA-N
XLogP3.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-phenyltriazole?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-phenyltriazole (CID 14612076) is 1-[(3-bromophenyl)methyl]-4-phenyltriazole.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-phenyltriazole?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-phenyltriazole is Brc1cccc(Cn2cc(-c3ccccc3)nn2)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-phenyltriazole?
The InChIKey is IJULZPJJCKRKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3/c16-14-8-4-5-12(9-14)10-19-11-15(17-18-19)13-6-2-1-3-7-13/h1-9,11H,10H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-phenyltriazole?
1-[(3-bromophenyl)methyl]-4-phenyltriazole has a molecular weight of 314.19 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-phenyltriazole is sourced from PubChem (CID 14612076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).