5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole

C17H14BrN3 — CID 172619561

IUPAC5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole
SMILESC=Cc1ccc(Cn2nc(-c3ccccc3)nc2Br)cc1
InChIInChI=1S/C17H14BrN3/c1-2-13-8-10-14(11-9-13)12-21-17(18)19-16(20-21)15-6-4-3-5-7-15/h2-11H,1,12H2
InChIKeyAGHNQKGANZVYJK-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.40
Rot. Bonds4

About 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole

5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole (PubChem CID 172619561) has the molecular formula C17H14BrN3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole
PubChem CID172619561
Molecular FormulaC17H14BrN3
Molecular Weight340.22 g/mol
Exact Mass339.04
IUPAC Name5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole
SMILESC=Cc1ccc(Cn2nc(-c3ccccc3)nc2Br)cc1
InChIInChI=1S/C17H14BrN3/c1-2-13-8-10-14(11-9-13)12-21-17(18)19-16(20-21)15-6-4-3-5-7-15/h2-11H,1,12H2
InChIKeyAGHNQKGANZVYJK-UHFFFAOYSA-N
XLogP4.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole?
The IUPAC name of 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole (CID 172619561) is 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole?
The canonical SMILES for 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole is C=Cc1ccc(Cn2nc(-c3ccccc3)nc2Br)cc1.
What is the InChIKey of 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole?
The InChIKey is AGHNQKGANZVYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3/c1-2-13-8-10-14(11-9-13)12-21-17(18)19-16(20-21)15-6-4-3-5-7-15/h2-11H,1,12H2.
What are the key properties of 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole?
5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole has a molecular weight of 340.22 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-ethenylphenyl)methyl]-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 172619561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).