4-(1-bromoethyl)-1-(2-bromophenyl)triazole

C10H9Br2N3 — CID 81445151

IUPAC4-(1-bromoethyl)-1-(2-bromophenyl)triazole
SMILESCC(Br)c1cn(-c2ccccc2Br)nn1
InChIInChI=1S/C10H9Br2N3/c1-7(11)9-6-15(14-13-9)10-5-3-2-4-8(10)12/h2-7H,1H3
InChIKeyYQKIVSOCTUTJNT-UHFFFAOYSA-N
MW331.01 g/mol
LogP3.49
Rot. Bonds2

About 4-(1-bromoethyl)-1-(2-bromophenyl)triazole

4-(1-bromoethyl)-1-(2-bromophenyl)triazole (PubChem CID 81445151) has the molecular formula C10H9Br2N3 and a molecular weight of 331.01 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(2-bromophenyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(2-bromophenyl)triazole
PubChem CID81445151
Molecular FormulaC10H9Br2N3
Molecular Weight331.01 g/mol
Exact Mass328.92
IUPAC Name4-(1-bromoethyl)-1-(2-bromophenyl)triazole
SMILESCC(Br)c1cn(-c2ccccc2Br)nn1
InChIInChI=1S/C10H9Br2N3/c1-7(11)9-6-15(14-13-9)10-5-3-2-4-8(10)12/h2-7H,1H3
InChIKeyYQKIVSOCTUTJNT-UHFFFAOYSA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.01
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(2-bromophenyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(2-bromophenyl)triazole (CID 81445151) is 4-(1-bromoethyl)-1-(2-bromophenyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(2-bromophenyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(2-bromophenyl)triazole is CC(Br)c1cn(-c2ccccc2Br)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(2-bromophenyl)triazole?
The InChIKey is YQKIVSOCTUTJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N3/c1-7(11)9-6-15(14-13-9)10-5-3-2-4-8(10)12/h2-7H,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(2-bromophenyl)triazole?
4-(1-bromoethyl)-1-(2-bromophenyl)triazole has a molecular weight of 331.01 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(2-bromophenyl)triazole is sourced from PubChem (CID 81445151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).