4-bromo-2H-triazole

C2H2BrN3 — CID 18425880

IUPAC4-bromo-2H-triazole
SMILESBrc1cn[nH]n1
InChIInChI=1S/C2H2BrN3/c3-2-1-4-6-5-2/h1H,(H,4,5,6)
InChIKeyXNUQYVZLPNJLES-UHFFFAOYSA-N
MW147.96 g/mol
LogP0.57
Rot. Bonds

About 4-bromo-2H-triazole

4-bromo-2H-triazole (PubChem CID 18425880) has the molecular formula C2H2BrN3 and a molecular weight of 147.96 g/mol. Its IUPAC name is 4-bromo-2H-triazole.

Molecular Properties

Compound Name4-bromo-2H-triazole
PubChem CID18425880
Molecular FormulaC2H2BrN3
Molecular Weight147.96 g/mol
Exact Mass146.94
IUPAC Name4-bromo-2H-triazole
SMILESBrc1cn[nH]n1
InChIInChI=1S/C2H2BrN3/c3-2-1-4-6-5-2/h1H,(H,4,5,6)
InChIKeyXNUQYVZLPNJLES-UHFFFAOYSA-N
XLogP0.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.96
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-1,2,3-Triazole
CID 67516
4-Bromo-2-methyl-2H-1,2,3-triazole
CID 21766411
4-bromo-2-ethyl-2H-1,2,3-triazole
CID 83679668
3,5-Dibromotriazole
CID 22182716
2H-triazole;hydrobromide
CID 66801332
Triazolylborane
CID 85851986
Stannyltriazole
CID 87705263
(2-~2~H)-2H-1,2,3-Triazole
CID 138396079
(4-Bromotriazol-2-yl) thiohypofluorite
CID 155395326
4-Bromo-2-(fluoromethyl)triazole
CID 171496354
silver 2H-triazole
CID 21972241
hydron;2H-triazole
CID 22561876

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2H-triazole?
The IUPAC name of 4-bromo-2H-triazole (CID 18425880) is 4-bromo-2H-triazole.
What is the SMILES notation for 4-bromo-2H-triazole?
The canonical SMILES for 4-bromo-2H-triazole is Brc1cn[nH]n1.
What is the InChIKey of 4-bromo-2H-triazole?
The InChIKey is XNUQYVZLPNJLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2BrN3/c3-2-1-4-6-5-2/h1H,(H,4,5,6).
What are the key properties of 4-bromo-2H-triazole?
4-bromo-2H-triazole has a molecular weight of 147.96 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2H-triazole is sourced from PubChem (CID 18425880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).