4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole

C12H14BrN3 — CID 81445229

IUPAC4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole
SMILESCc1cccc(-n2cc(C(C)Br)nn2)c1C
InChIInChI=1S/C12H14BrN3/c1-8-5-4-6-12(9(8)2)16-7-11(10(3)13)14-15-16/h4-7,10H,1-3H3
InChIKeyHQVIDZJBNSCNIY-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.34
Rot. Bonds2

About 4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole

4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole (PubChem CID 81445229) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole
PubChem CID81445229
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole
SMILESCc1cccc(-n2cc(C(C)Br)nn2)c1C
InChIInChI=1S/C12H14BrN3/c1-8-5-4-6-12(9(8)2)16-7-11(10(3)13)14-15-16/h4-7,10H,1-3H3
InChIKeyHQVIDZJBNSCNIY-UHFFFAOYSA-N
XLogP3.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-hexyl-triazole
CID 54772019
1-benzyl-4-(bromomethyl)-1H-1,2,3-triazole
CID 323376
3-Benzyl-4-dodecyl-1-(4-methylphenyl)triazol-1-ium bromide
CID 145988312
1-Benzyl-4-decyl-1H-1,2,3-triazole
CID 46204132
1,4-Diphenyl-1,2,3-triazole
CID 281057
1-Benzyl-4-octyl-triazole
CID 10423341
4-(bromomethyl)-1-phenyl-1H-1,2,3-triazole
CID 11953665
1-Benzyl-4-heptyltriazole
CID 54772020
3-Benzyl-1-(4-methylphenyl)-4-octyltriazol-1-ium bromide
CID 145986383
1-Benzyl-4-propyl-1H-1,2,3-triazole
CID 16063410
1H-1,2,3-Triazole, 4-(difluoromethyl)-1-(4-methylphenyl)-
CID 16074346
1-(4-Bromophenyl)-4-phenyl-1H-1,2,3-triazole
CID 71492183

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole (CID 81445229) is 4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole is Cc1cccc(-n2cc(C(C)Br)nn2)c1C.
What is the InChIKey of 4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole?
The InChIKey is HQVIDZJBNSCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-8-5-4-6-12(9(8)2)16-7-11(10(3)13)14-15-16/h4-7,10H,1-3H3.
What are the key properties of 4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole?
4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole has a molecular weight of 280.17 g/mol, XLogP of 3.34, 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-(2,3-dimethylphenyl)triazole is sourced from PubChem (CID 81445229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).