4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole

C10H8BrCl2N3 — CID 62401728

IUPAC4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole
SMILESClc1ccc(Cl)c(-n2cc(CCBr)nn2)c1
InChIInChI=1S/C10H8BrCl2N3/c11-4-3-8-6-16(15-14-8)10-5-7(12)1-2-9(10)13/h1-2,5-6H,3-4H2
InChIKeyUKRBJGZBALILLK-UHFFFAOYSA-N
MW321.01 g/mol
LogP3.51
Rot. Bonds3

About 4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole

4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole (PubChem CID 62401728) has the molecular formula C10H8BrCl2N3 and a molecular weight of 321.01 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole
PubChem CID62401728
Molecular FormulaC10H8BrCl2N3
Molecular Weight321.01 g/mol
Exact Mass318.93
IUPAC Name4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole
SMILESClc1ccc(Cl)c(-n2cc(CCBr)nn2)c1
InChIInChI=1S/C10H8BrCl2N3/c11-4-3-8-6-16(15-14-8)10-5-7(12)1-2-9(10)13/h1-2,5-6H,3-4H2
InChIKeyUKRBJGZBALILLK-UHFFFAOYSA-N
XLogP3.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.01
LogP ≤ 53.51
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-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole (CID 62401728) is 4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole is Clc1ccc(Cl)c(-n2cc(CCBr)nn2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole?
The InChIKey is UKRBJGZBALILLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl2N3/c11-4-3-8-6-16(15-14-8)10-5-7(12)1-2-9(10)13/h1-2,5-6H,3-4H2.
What are the key properties of 4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole?
4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole has a molecular weight of 321.01 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole is sourced from PubChem (CID 62401728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).