1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole

C10H8BrN3 — CID 146954474

IUPAC1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole
SMILESC=Cc1ncn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C10H8BrN3/c1-2-10-12-7-14(13-10)9-5-3-8(11)4-6-9/h2-7H,1H2
InChIKeyAJJDWGAVXKWGRU-UHFFFAOYSA-N
MW250.10 g/mol
LogP2.67
Rot. Bonds2

About 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole

1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole (PubChem CID 146954474) has the molecular formula C10H8BrN3 and a molecular weight of 250.10 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole
PubChem CID146954474
Molecular FormulaC10H8BrN3
Molecular Weight250.10 g/mol
Exact Mass248.99
IUPAC Name1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole
SMILESC=Cc1ncn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C10H8BrN3/c1-2-10-12-7-14(13-10)9-5-3-8(11)4-6-9/h2-7H,1H2
InChIKeyAJJDWGAVXKWGRU-UHFFFAOYSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole?
The IUPAC name of 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole (CID 146954474) is 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole.
What is the SMILES notation for 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole?
The canonical SMILES for 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole is C=Cc1ncn(-c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole?
The InChIKey is AJJDWGAVXKWGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3/c1-2-10-12-7-14(13-10)9-5-3-8(11)4-6-9/h2-7H,1H2.
What are the key properties of 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole?
1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole has a molecular weight of 250.10 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole is sourced from PubChem (CID 146954474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).