4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole

C13H16BrN3 — CID 81450069

IUPAC4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
SMILESCCc1ccc(Cn2cc(C(C)Br)nn2)cc1
InChIInChI=1S/C13H16BrN3/c1-3-11-4-6-12(7-5-11)8-17-9-13(10(2)14)15-16-17/h4-7,9-10H,3,8H2,1-2H3
InChIKeyZTFKTFGMHBPHST-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.34
Rot. Bonds4

About 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole

4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole (PubChem CID 81450069) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
PubChem CID81450069
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
SMILESCCc1ccc(Cn2cc(C(C)Br)nn2)cc1
InChIInChI=1S/C13H16BrN3/c1-3-11-4-6-12(7-5-11)8-17-9-13(10(2)14)15-16-17/h4-7,9-10H,3,8H2,1-2H3
InChIKeyZTFKTFGMHBPHST-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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

4-(1-bromoethyl)-1-(2-methylpropyl)triazole
CID 81448658
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
(1R)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanol
CID 67547455
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81448656
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole
CID 81448341
1-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]ethanol
CID 81444577
1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
CID 175127031
4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole
CID 81448553

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole (CID 81450069) is 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole is CCc1ccc(Cn2cc(C(C)Br)nn2)cc1.
What is the InChIKey of 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole?
The InChIKey is ZTFKTFGMHBPHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-3-11-4-6-12(7-5-11)8-17-9-13(10(2)14)15-16-17/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole?
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole has a molecular weight of 294.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole is sourced from PubChem (CID 81450069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).