4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole

C13H16BrN3 — CID 62401549

IUPAC4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole
SMILESCC(C)c1cccc(-n2cc(CCBr)nn2)c1
InChIInChI=1S/C13H16BrN3/c1-10(2)11-4-3-5-13(8-11)17-9-12(6-7-14)15-16-17/h3-5,8-10H,6-7H2,1-2H3
InChIKeyJWPXWZVNBGKMSL-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.33
Rot. Bonds4

About 4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole

4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole (PubChem CID 62401549) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole
PubChem CID62401549
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole
SMILESCC(C)c1cccc(-n2cc(CCBr)nn2)c1
InChIInChI=1S/C13H16BrN3/c1-10(2)11-4-3-5-13(8-11)17-9-12(6-7-14)15-16-17/h3-5,8-10H,6-7H2,1-2H3
InChIKeyJWPXWZVNBGKMSL-UHFFFAOYSA-N
XLogP3.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.33
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-(3-propan-2-ylphenyl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole (CID 62401549) is 4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole is CC(C)c1cccc(-n2cc(CCBr)nn2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole?
The InChIKey is JWPXWZVNBGKMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-10(2)11-4-3-5-13(8-11)17-9-12(6-7-14)15-16-17/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole?
4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole has a molecular weight of 294.20 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(3-propan-2-ylphenyl)triazole is sourced from PubChem (CID 62401549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).