1-bromotriazole

C2H2BrN3 — CID 22148002

IUPAC1-bromotriazole
SMILESBrn1ccnn1
InChIInChI=1S/C2H2BrN3/c3-6-2-1-4-5-6/h1-2H
InChIKeyUNRPNUNLROCOQC-UHFFFAOYSA-N
MW147.96 g/mol
LogP0.44
Rot. Bonds

About 1-bromotriazole

1-bromotriazole (PubChem CID 22148002) has the molecular formula C2H2BrN3 and a molecular weight of 147.96 g/mol. Its IUPAC name is 1-bromotriazole.

Molecular Properties

Compound Name1-bromotriazole
PubChem CID22148002
Molecular FormulaC2H2BrN3
Molecular Weight147.96 g/mol
Exact Mass146.94
IUPAC Name1-bromotriazole
SMILESBrn1ccnn1
InChIInChI=1S/C2H2BrN3/c3-6-2-1-4-5-6/h1-2H
InChIKeyUNRPNUNLROCOQC-UHFFFAOYSA-N
XLogP0.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.96
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1H-1,2,3-Triazole
CID 67516
2-Methyl-1,2,3-triazole
CID 140449
1H-1,2,3-Triazol-1-amine
CID 3825723
1-Hydroxy-1,2,3-triazole
CID 10877052
Azido-triazole-fluoride
CID 129717263
1,2,3-Triazole 2-oxide
CID 6453975
Triazole-2-thiol
CID 18177259
Triazole sulfide
CID 18186100
2-Chlorotriazole
CID 20152680
1,3-Diaza-2-azanidacyclopenta-3,5-diene
CID 20248821
Triazole hydrochloride
CID 22133982
3,5-Dibromotriazole
CID 22182716

Frequently Asked Questions

What is the IUPAC name of 1-bromotriazole?
The IUPAC name of 1-bromotriazole (CID 22148002) is 1-bromotriazole.
What is the SMILES notation for 1-bromotriazole?
The canonical SMILES for 1-bromotriazole is Brn1ccnn1.
What is the InChIKey of 1-bromotriazole?
The InChIKey is UNRPNUNLROCOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2BrN3/c3-6-2-1-4-5-6/h1-2H.
What are the key properties of 1-bromotriazole?
1-bromotriazole has a molecular weight of 147.96 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromotriazole is sourced from PubChem (CID 22148002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).