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

C8H6BrN3 — CID 18001275

IUPAC4-(3-bromophenyl)-1,2,4-triazole
SMILESBrc1cccc(-n2cnnc2)c1
InChIInChI=1S/C8H6BrN3/c9-7-2-1-3-8(4-7)12-5-10-11-6-12/h1-6H
InChIKeyOZNSPEKVPJHTDF-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.03
Rot. Bonds1

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

4-(3-bromophenyl)-1,2,4-triazole (PubChem CID 18001275) has the molecular formula C8H6BrN3 and a molecular weight of 224.06 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-1,2,4-triazole
PubChem CID18001275
Molecular FormulaC8H6BrN3
Molecular Weight224.06 g/mol
Exact Mass222.97
IUPAC Name4-(3-bromophenyl)-1,2,4-triazole
SMILESBrc1cccc(-n2cnnc2)c1
InChIInChI=1S/C8H6BrN3/c9-7-2-1-3-8(4-7)12-5-10-11-6-12/h1-6H
InChIKeyOZNSPEKVPJHTDF-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 4-(3-bromophenyl)-1,2,4-triazole?
The IUPAC name of 4-(3-bromophenyl)-1,2,4-triazole (CID 18001275) is 4-(3-bromophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-bromophenyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-bromophenyl)-1,2,4-triazole is Brc1cccc(-n2cnnc2)c1.
What is the InChIKey of 4-(3-bromophenyl)-1,2,4-triazole?
The InChIKey is OZNSPEKVPJHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3/c9-7-2-1-3-8(4-7)12-5-10-11-6-12/h1-6H.
What are the key properties of 4-(3-bromophenyl)-1,2,4-triazole?
4-(3-bromophenyl)-1,2,4-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 4-(3-bromophenyl)-1,2,4-triazole is sourced from PubChem (CID 18001275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).