5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole

C14H17BrClN3 — CID 66049041

IUPAC5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CCl)Cc1ccccc1Br
InChIInChI=1S/C14H17BrClN3/c1-2-19-14(17-10-18-19)8-11(9-16)7-12-5-3-4-6-13(12)15/h3-6,10-11H,2,7-9H2,1H3
InChIKeyZWIUCERVTMYVSA-UHFFFAOYSA-N
MW342.67 g/mol
LogP3.70
Rot. Bonds6

About 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole

5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole (PubChem CID 66049041) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole
PubChem CID66049041
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CCl)Cc1ccccc1Br
InChIInChI=1S/C14H17BrClN3/c1-2-19-14(17-10-18-19)8-11(9-16)7-12-5-3-4-6-13(12)15/h3-6,10-11H,2,7-9H2,1H3
InChIKeyZWIUCERVTMYVSA-UHFFFAOYSA-N
XLogP3.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 53.70
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

5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 66049674
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
1-bromo-2-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66049907
5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
CID 66034116
5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66040753
5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
CID 66051020
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene
CID 66050801
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-(2-bromophenyl)propan-1-ol
CID 66037857
1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779262
2-(2-bromophenyl)-1-(1-ethyl-4-methoxypyrazol-5-yl)ethanamine
CID 114650058
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
1-(3-bromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002274

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole (CID 66049041) is 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1CC(CCl)Cc1ccccc1Br.
What is the InChIKey of 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole?
The InChIKey is ZWIUCERVTMYVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-2-19-14(17-10-18-19)8-11(9-16)7-12-5-3-4-6-13(12)15/h3-6,10-11H,2,7-9H2,1H3.
What are the key properties of 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole?
5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole has a molecular weight of 342.67 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 66049041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).