methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C14H9Br2N3O2 — CID 114375490

IUPACmethyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nnc(-c3cc(Br)ccc3Br)n2c1
InChIInChI=1S/C14H9Br2N3O2/c1-21-14(20)8-2-5-12-17-18-13(19(12)7-8)10-6-9(15)3-4-11(10)16/h2-7H,1H3
InChIKeyBWMCEZAZROHIKP-UHFFFAOYSA-N
MW411.05 g/mol
LogP3.71
Rot. Bonds2

About methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 114375490) has the molecular formula C14H9Br2N3O2 and a molecular weight of 411.05 g/mol. Its IUPAC name is methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID114375490
Molecular FormulaC14H9Br2N3O2
Molecular Weight411.05 g/mol
Exact Mass408.91
IUPAC Namemethyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nnc(-c3cc(Br)ccc3Br)n2c1
InChIInChI=1S/C14H9Br2N3O2/c1-21-14(20)8-2-5-12-17-18-13(19(12)7-8)10-6-9(15)3-4-11(10)16/h2-7H,1H3
InChIKeyBWMCEZAZROHIKP-UHFFFAOYSA-N
XLogP3.71
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.05
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 114375488
methyl 3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384822
methyl 3-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 102802259
methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 107965674
methyl 3-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 106754119
methyl 3-(1-methyltriazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 112735710
3-(4-bromo-2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62389315
methyl 3-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384756
methyl 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 84614376
methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393579
methyl 3-(4-ethylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384647
methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384814

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 114375490) is methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1ccc2nnc(-c3cc(Br)ccc3Br)n2c1.
What is the InChIKey of methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is BWMCEZAZROHIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2N3O2/c1-21-14(20)8-2-5-12-17-18-13(19(12)7-8)10-6-9(15)3-4-11(10)16/h2-7H,1H3.
What are the key properties of methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 411.05 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 114375490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).