1-(3-bromophenyl)-5-chlorotriazole

C8H5BrClN3 — CID 115048343

IUPAC1-(3-bromophenyl)-5-chlorotriazole
SMILESClc1cnnn1-c1cccc(Br)c1
InChIInChI=1S/C8H5BrClN3/c9-6-2-1-3-7(4-6)13-8(10)5-11-12-13/h1-5H
InChIKeyADDXATZPYFDIIX-UHFFFAOYSA-N
MW258.51 g/mol
LogP2.68
Rot. Bonds1

About 1-(3-bromophenyl)-5-chlorotriazole

1-(3-bromophenyl)-5-chlorotriazole (PubChem CID 115048343) has the molecular formula C8H5BrClN3 and a molecular weight of 258.51 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-chlorotriazole.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-chlorotriazole
PubChem CID115048343
Molecular FormulaC8H5BrClN3
Molecular Weight258.51 g/mol
Exact Mass256.94
IUPAC Name1-(3-bromophenyl)-5-chlorotriazole
SMILESClc1cnnn1-c1cccc(Br)c1
InChIInChI=1S/C8H5BrClN3/c9-6-2-1-3-7(4-6)13-8(10)5-11-12-13/h1-5H
InChIKeyADDXATZPYFDIIX-UHFFFAOYSA-N
XLogP2.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-chlorotriazole?
The IUPAC name of 1-(3-bromophenyl)-5-chlorotriazole (CID 115048343) is 1-(3-bromophenyl)-5-chlorotriazole.
What is the SMILES notation for 1-(3-bromophenyl)-5-chlorotriazole?
The canonical SMILES for 1-(3-bromophenyl)-5-chlorotriazole is Clc1cnnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-chlorotriazole?
The InChIKey is ADDXATZPYFDIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3/c9-6-2-1-3-7(4-6)13-8(10)5-11-12-13/h1-5H.
What are the key properties of 1-(3-bromophenyl)-5-chlorotriazole?
1-(3-bromophenyl)-5-chlorotriazole has a molecular weight of 258.51 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-chlorotriazole is sourced from PubChem (CID 115048343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).