3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole

C10H8Br2ClN3O — CID 103417220

IUPAC3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-n2cnnc2CCl)c(Br)cc1Br
InChIInChI=1S/C10H8Br2ClN3O/c1-17-9-3-8(6(11)2-7(9)12)16-5-14-15-10(16)4-13/h2-3,5H,4H2,1H3
InChIKeyVXBDEYWYEJWGPV-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.54
Rot. Bonds3

About 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole

3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole (PubChem CID 103417220) has the molecular formula C10H8Br2ClN3O and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole
PubChem CID103417220
Molecular FormulaC10H8Br2ClN3O
Molecular Weight381.46 g/mol
Exact Mass378.87
IUPAC Name3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-n2cnnc2CCl)c(Br)cc1Br
InChIInChI=1S/C10H8Br2ClN3O/c1-17-9-3-8(6(11)2-7(9)12)16-5-14-15-10(16)4-13/h2-3,5H,4H2,1H3
InChIKeyVXBDEYWYEJWGPV-UHFFFAOYSA-N
XLogP3.54
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole
CID 107640401
3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)-1,2,4-triazole
CID 63384718
4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole
CID 130499673
2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]ethanol
CID 103416839
1-(2,4-dibromo-5-methoxyphenyl)-4-methyl-N-propylimidazol-2-amine
CID 106583526
1,4-dibromo-2-(chloromethoxy)-5-methoxybenzene
CID 79529092
3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole
CID 58947341
2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid
CID 107461227
methyl 1-(2,4-dibromo-5-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 103416932
3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 112742100
1-(2,4-dibromo-5-methoxyphenyl)piperidin-4-one
CID 103414426
1,4-dibromo-2-(2-chloroethoxy)-5-methoxybenzene
CID 11233233

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole (CID 103417220) is 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole is COc1cc(-n2cnnc2CCl)c(Br)cc1Br.
What is the InChIKey of 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole?
The InChIKey is VXBDEYWYEJWGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2ClN3O/c1-17-9-3-8(6(11)2-7(9)12)16-5-14-15-10(16)4-13/h2-3,5H,4H2,1H3.
What are the key properties of 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole has a molecular weight of 381.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 103417220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).