4-(3-bromophenyl)-2H-triazole

C8H6BrN3 — CID 6400901

IUPAC4-(3-bromophenyl)-2H-triazole
SMILESBrc1cccc(-c2cn[nH]n2)c1
InChIInChI=1S/C8H6BrN3/c9-7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
InChIKeyBKJXSQXZIOTRTP-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.23
Rot. Bonds1

About 4-(3-bromophenyl)-2H-triazole

4-(3-bromophenyl)-2H-triazole (PubChem CID 6400901) has the molecular formula C8H6BrN3 and a molecular weight of 224.06 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2H-triazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-2H-triazole
PubChem CID6400901
Molecular FormulaC8H6BrN3
Molecular Weight224.06 g/mol
Exact Mass222.97
IUPAC Name4-(3-bromophenyl)-2H-triazole
SMILESBrc1cccc(-c2cn[nH]n2)c1
InChIInChI=1S/C8H6BrN3/c9-7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
InChIKeyBKJXSQXZIOTRTP-UHFFFAOYSA-N
XLogP2.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2H-triazole?
The IUPAC name of 4-(3-bromophenyl)-2H-triazole (CID 6400901) is 4-(3-bromophenyl)-2H-triazole.
What is the SMILES notation for 4-(3-bromophenyl)-2H-triazole?
The canonical SMILES for 4-(3-bromophenyl)-2H-triazole is Brc1cccc(-c2cn[nH]n2)c1.
What is the InChIKey of 4-(3-bromophenyl)-2H-triazole?
The InChIKey is BKJXSQXZIOTRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3/c9-7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12).
What are the key properties of 4-(3-bromophenyl)-2H-triazole?
4-(3-bromophenyl)-2H-triazole has a molecular weight of 224.06 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2H-triazole is sourced from PubChem (CID 6400901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).