4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole

C10H10BrClFN3O — CID 126585517

IUPAC4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole
SMILESCOc1ccc(F)c(N2NNC(CCl)=C2Br)c1
InChIInChI=1S/C10H10BrClFN3O/c1-17-6-2-3-7(13)9(4-6)16-10(11)8(5-12)14-15-16/h2-4,14-15H,5H2,1H3
InChIKeyDEOVLOKYSUXYRO-UHFFFAOYSA-N
MW322.57 g/mol
LogP2.47
Rot. Bonds3

About 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole

4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole (PubChem CID 126585517) has the molecular formula C10H10BrClFN3O and a molecular weight of 322.57 g/mol. Its IUPAC name is 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole.

Molecular Properties

Compound Name4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole
PubChem CID126585517
Molecular FormulaC10H10BrClFN3O
Molecular Weight322.57 g/mol
Exact Mass320.97
IUPAC Name4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole
SMILESCOc1ccc(F)c(N2NNC(CCl)=C2Br)c1
InChIInChI=1S/C10H10BrClFN3O/c1-17-6-2-3-7(13)9(4-6)16-10(11)8(5-12)14-15-16/h2-4,14-15H,5H2,1H3
InChIKeyDEOVLOKYSUXYRO-UHFFFAOYSA-N
XLogP2.47
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
CID 126567418
2-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-5-methylimidazo[4,5-b]pyridine
CID 81141626
1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-6-methoxybenzimidazole
CID 104780055
2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207
4-(bromomethyl)-5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazole
CID 126567478
5-fluoro-1-(2-fluoro-5-methoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 112601269
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid
CID 114606034
3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione
CID 81335122
(3S)-1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-ol
CID 129411689
4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
CID 126567352
2-(1-bromoethyl)-1-fluoro-4-methoxybenzene
CID 130132946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole?
The IUPAC name of 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole (CID 126585517) is 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole.
What is the SMILES notation for 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole?
The canonical SMILES for 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole is COc1ccc(F)c(N2NNC(CCl)=C2Br)c1.
What is the InChIKey of 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole?
The InChIKey is DEOVLOKYSUXYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClFN3O/c1-17-6-2-3-7(13)9(4-6)16-10(11)8(5-12)14-15-16/h2-4,14-15H,5H2,1H3.
What are the key properties of 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole?
4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole has a molecular weight of 322.57 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole is sourced from PubChem (CID 126585517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).