4-(2-bromoethenyl)-2H-triazole

C4H4BrN3 — CID 132993001

IUPAC4-(2-bromoethenyl)-2H-triazole
SMILESBrC=Cc1cn[nH]n1
InChIInChI=1S/C4H4BrN3/c5-2-1-4-3-6-8-7-4/h1-3H,(H,6,7,8)
InChIKeyUUYNXSZPXVUHFM-UHFFFAOYSA-N
MW174.00 g/mol
LogP1.17
Rot. Bonds1

About 4-(2-bromoethenyl)-2H-triazole

4-(2-bromoethenyl)-2H-triazole (PubChem CID 132993001) has the molecular formula C4H4BrN3 and a molecular weight of 174.00 g/mol. Its IUPAC name is 4-(2-bromoethenyl)-2H-triazole.

Molecular Properties

Compound Name4-(2-bromoethenyl)-2H-triazole
PubChem CID132993001
Molecular FormulaC4H4BrN3
Molecular Weight174.00 g/mol
Exact Mass172.96
IUPAC Name4-(2-bromoethenyl)-2H-triazole
SMILESBrC=Cc1cn[nH]n1
InChIInChI=1S/C4H4BrN3/c5-2-1-4-3-6-8-7-4/h1-3H,(H,6,7,8)
InChIKeyUUYNXSZPXVUHFM-UHFFFAOYSA-N
XLogP1.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.00
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethenyl)-2H-triazole?
The IUPAC name of 4-(2-bromoethenyl)-2H-triazole (CID 132993001) is 4-(2-bromoethenyl)-2H-triazole.
What is the SMILES notation for 4-(2-bromoethenyl)-2H-triazole?
The canonical SMILES for 4-(2-bromoethenyl)-2H-triazole is BrC=Cc1cn[nH]n1.
What is the InChIKey of 4-(2-bromoethenyl)-2H-triazole?
The InChIKey is UUYNXSZPXVUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3/c5-2-1-4-3-6-8-7-4/h1-3H,(H,6,7,8).
What are the key properties of 4-(2-bromoethenyl)-2H-triazole?
4-(2-bromoethenyl)-2H-triazole has a molecular weight of 174.00 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethenyl)-2H-triazole is sourced from PubChem (CID 132993001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).