1-(4-bromophenyl)triazole

C8H6BrN3 — CID 13106108

IUPAC1-(4-bromophenyl)triazole
SMILESBrc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C8H6BrN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H
InChIKeyNOWNHDWVMOQQTR-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.03
Rot. Bonds1

About 1-(4-bromophenyl)triazole

1-(4-bromophenyl)triazole (PubChem CID 13106108) has the molecular formula C8H6BrN3 and a molecular weight of 224.06 g/mol. Its IUPAC name is 1-(4-bromophenyl)triazole.

Molecular Properties

Compound Name1-(4-bromophenyl)triazole
PubChem CID13106108
Molecular FormulaC8H6BrN3
Molecular Weight224.06 g/mol
Exact Mass222.97
IUPAC Name1-(4-bromophenyl)triazole
SMILESBrc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C8H6BrN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H
InChIKeyNOWNHDWVMOQQTR-UHFFFAOYSA-N
XLogP2.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)triazole?
The IUPAC name of 1-(4-bromophenyl)triazole (CID 13106108) is 1-(4-bromophenyl)triazole.
What is the SMILES notation for 1-(4-bromophenyl)triazole?
The canonical SMILES for 1-(4-bromophenyl)triazole is Brc1ccc(-n2ccnn2)cc1.
What is the InChIKey of 1-(4-bromophenyl)triazole?
The InChIKey is NOWNHDWVMOQQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H.
What are the key properties of 1-(4-bromophenyl)triazole?
1-(4-bromophenyl)triazole has a molecular weight of 224.06 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)triazole is sourced from PubChem (CID 13106108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).