4-[2-(3-bromophenyl)ethyl]-2H-triazole

C10H10BrN3 — CID 112717442

IUPAC4-[2-(3-bromophenyl)ethyl]-2H-triazole
SMILESBrc1cccc(CCc2cn[nH]n2)c1
InChIInChI=1S/C10H10BrN3/c11-9-3-1-2-8(6-9)4-5-10-7-12-14-13-10/h1-3,6-7H,4-5H2,(H,12,13,14)
InChIKeyHYDMGDAMJUIGRH-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.35
Rot. Bonds3

About 4-[2-(3-bromophenyl)ethyl]-2H-triazole

4-[2-(3-bromophenyl)ethyl]-2H-triazole (PubChem CID 112717442) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethyl]-2H-triazole
PubChem CID112717442
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name4-[2-(3-bromophenyl)ethyl]-2H-triazole
SMILESBrc1cccc(CCc2cn[nH]n2)c1
InChIInChI=1S/C10H10BrN3/c11-9-3-1-2-8(6-9)4-5-10-7-12-14-13-10/h1-3,6-7H,4-5H2,(H,12,13,14)
InChIKeyHYDMGDAMJUIGRH-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-bromo-3-(3,3-dimethylbutyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)ethyl]-2H-triazole?
The IUPAC name of 4-[2-(3-bromophenyl)ethyl]-2H-triazole (CID 112717442) is 4-[2-(3-bromophenyl)ethyl]-2H-triazole.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethyl]-2H-triazole?
The canonical SMILES for 4-[2-(3-bromophenyl)ethyl]-2H-triazole is Brc1cccc(CCc2cn[nH]n2)c1.
What is the InChIKey of 4-[2-(3-bromophenyl)ethyl]-2H-triazole?
The InChIKey is HYDMGDAMJUIGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c11-9-3-1-2-8(6-9)4-5-10-7-12-14-13-10/h1-3,6-7H,4-5H2,(H,12,13,14).
What are the key properties of 4-[2-(3-bromophenyl)ethyl]-2H-triazole?
4-[2-(3-bromophenyl)ethyl]-2H-triazole has a molecular weight of 252.12 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethyl]-2H-triazole is sourced from PubChem (CID 112717442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).