4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole

C13H16BrN3O2 — CID 112719708

IUPAC4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole
SMILESCOc1cc(Br)c(C(C)Cc2cn[nH]n2)cc1OC
InChIInChI=1S/C13H16BrN3O2/c1-8(4-9-7-15-17-16-9)10-5-12(18-2)13(19-3)6-11(10)14/h5-8H,4H2,1-3H3,(H,15,16,17)
InChIKeyRODKRALWDMTEMA-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.93
Rot. Bonds5

About 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole

4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole (PubChem CID 112719708) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole
PubChem CID112719708
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole
SMILESCOc1cc(Br)c(C(C)Cc2cn[nH]n2)cc1OC
InChIInChI=1S/C13H16BrN3O2/c1-8(4-9-7-15-17-16-9)10-5-12(18-2)13(19-3)6-11(10)14/h5-8H,4H2,1-3H3,(H,15,16,17)
InChIKeyRODKRALWDMTEMA-UHFFFAOYSA-N
XLogP2.93
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5-fluoro-2-methoxyphenyl)propyl]-2H-triazole
CID 112719715
4-[2-(4-ethoxy-3-methoxyphenyl)propyl]-2H-triazole
CID 112719219
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
4-[2-(2-ethyl-4-propoxyphenyl)propyl]-2H-triazole
CID 112719530
1-(2-bromo-4,5-dimethoxyphenyl)-N-methylethane-1,2-diamine
CID 62065826
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole
CID 112717204
4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole
CID 112719483
2-(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)propan-1-amine
CID 117499903
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 61087578
1-bromo-4-[1-(4-bromo-2,5-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethoxybenzene
CID 71326987
1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole?
The IUPAC name of 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole (CID 112719708) is 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole.
What is the SMILES notation for 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole?
The canonical SMILES for 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole is COc1cc(Br)c(C(C)Cc2cn[nH]n2)cc1OC.
What is the InChIKey of 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole?
The InChIKey is RODKRALWDMTEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8(4-9-7-15-17-16-9)10-5-12(18-2)13(19-3)6-11(10)14/h5-8H,4H2,1-3H3,(H,15,16,17).
What are the key properties of 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole?
4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole has a molecular weight of 326.19 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole is sourced from PubChem (CID 112719708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).