5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole

C13H14BrCl2N3 — CID 79453251

IUPAC5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrCl2N3/c1-19-12(17-9-18-19)6-13(7-15,8-16)10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3
InChIKeyLHIVDFYZBVLQMI-UHFFFAOYSA-N
MW363.09 g/mol
LogP3.54
Rot. Bonds5

About 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole

5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole (PubChem CID 79453251) has the molecular formula C13H14BrCl2N3 and a molecular weight of 363.09 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole
PubChem CID79453251
Molecular FormulaC13H14BrCl2N3
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrCl2N3/c1-19-12(17-9-18-19)6-13(7-15,8-16)10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3
InChIKeyLHIVDFYZBVLQMI-UHFFFAOYSA-N
XLogP3.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 53.54
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

3-((3-bromophenyl)methyl)-4-methyl-4H-1,2,4-triazole
CID 80502908
3-(2-(3-bromophenyl)ethyl)-4-methyl-4H-1,2,4-triazole
CID 82486930
3-[[1-(3-Bromophenyl)cyclopropyl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 155190813
3-[(2S)-2-(3-bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole
CID 164868913
3-[[1-(3-Bromophenyl)-3,3-difluorocyclobutyl]-chloromethyl]-4-methyl-1,2,4-triazole
CID 164869081
3-[2-(3-Bromophenyl)-1-fluoropropyl]-4-methyl-1,2,4-triazole
CID 164869123
3-[(3-Bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole
CID 168835228
3-[Bromo-chloro-(4-fluorophenyl)methyl]-1-methyl-1,2,4-triazole
CID 169706214
3-[2-(3-Bromophenyl)-2-fluoropropyl]-4-methyl-1,2,4-triazole
CID 170429447
3-[2-(3-Bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole
CID 170948658
3-[[1-(3-Bromophenyl)-3-fluorocyclobutyl]methyl]-4-methyl-1,2,4-triazole
CID 171854159
3-[2-(3-Bromophenyl)-1-fluoro-2-methylpropyl]-4-methyl-1,2,4-triazole
CID 172610161

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole (CID 79453251) is 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole is Cn1ncnc1CC(CCl)(CCl)c1ccc(Br)cc1.
What is the InChIKey of 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole?
The InChIKey is LHIVDFYZBVLQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2N3/c1-19-12(17-9-18-19)6-13(7-15,8-16)10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3.
What are the key properties of 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole?
5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole has a molecular weight of 363.09 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 79453251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).