3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine

C20H14BrF3N4O — CID 146470334

IUPAC3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cc(-c2cn3c(C(F)(F)Br)nnc3cn2)c(F)cc1OCc1ccccc1
InChIInChI=1S/C20H14BrF3N4O/c1-12-7-14(15(22)8-17(12)29-11-13-5-3-2-4-6-13)16-10-28-18(9-25-16)26-27-19(28)20(21,23)24/h2-10H,11H2,1H3
InChIKeyGEDREAOKZMUNRI-UHFFFAOYSA-N
MW463.26 g/mol
LogP5.26
Rot. Bonds5

About 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine

3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 146470334) has the molecular formula C20H14BrF3N4O and a molecular weight of 463.26 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID146470334
Molecular FormulaC20H14BrF3N4O
Molecular Weight463.26 g/mol
Exact Mass462.03
IUPAC Name3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cc(-c2cn3c(C(F)(F)Br)nnc3cn2)c(F)cc1OCc1ccccc1
InChIInChI=1S/C20H14BrF3N4O/c1-12-7-14(15(22)8-17(12)29-11-13-5-3-2-4-6-13)16-10-28-18(9-25-16)26-27-19(28)20(21,23)24/h2-10H,11H2,1H3
InChIKeyGEDREAOKZMUNRI-UHFFFAOYSA-N
XLogP5.26
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(phenylmethoxymethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 146470305
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
2-bromo-4-methyl-5-phenylmethoxypyridine
CID 166661810
1-[2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-4-methyl-5-phenylmethoxyphenyl]cyclopropan-1-ol
CID 170744433
4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243631
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
6-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)imidazo[1,2-a]pyridine
CID 58191816
1-methyl-4-(3-methyl-4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazole
CID 58510139
6-(4-ethoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 134555560
2-bromo-5-fluoro-3-phenylmethoxypyridine
CID 151293566
3-bromo-6-(4-tert-butyl-2-methylphenyl)-2-methyl-4-phenylmethoxypyridine
CID 169250298
5-fluoro-2-methyl-4-(3-phenylmethoxyphenyl)aniline
CID 171916620

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 146470334) is 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine is Cc1cc(-c2cn3c(C(F)(F)Br)nnc3cn2)c(F)cc1OCc1ccccc1.
What is the InChIKey of 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is GEDREAOKZMUNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N4O/c1-12-7-14(15(22)8-17(12)29-11-13-5-3-2-4-6-13)16-10-28-18(9-25-16)26-27-19(28)20(21,23)24/h2-10H,11H2,1H3.
What are the key properties of 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine?
3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 463.26 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(difluoro)methyl]-6-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 146470334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).