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

C12H8BrN3O2S — CID 107965674

IUPACmethyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nnc(-c3csc(Br)c3)n2c1
InChIInChI=1S/C12H8BrN3O2S/c1-18-12(17)7-2-3-10-14-15-11(16(10)5-7)8-4-9(13)19-6-8/h2-6H,1H3
InChIKeyAMUWTDSIVNWMOZ-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.01
Rot. Bonds2

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

methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 107965674) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID107965674
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Namemethyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nnc(-c3csc(Br)c3)n2c1
InChIInChI=1S/C12H8BrN3O2S/c1-18-12(17)7-2-3-10-14-15-11(16(10)5-7)8-4-9(13)19-6-8/h2-6H,1H3
InChIKeyAMUWTDSIVNWMOZ-UHFFFAOYSA-N
XLogP3.01
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 106754119
methyl 3-(2,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 114375490
methyl 3-(1-methyltriazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 112735710
methyl 3-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 102802259
methyl 3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384822
methyl 3-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384756
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
methyl 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 84614376
ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 25219507
methyl 3-(3-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384703
3-(3,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62388963

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 107965674) is methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1ccc2nnc(-c3csc(Br)c3)n2c1.
What is the InChIKey of methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is AMUWTDSIVNWMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c1-18-12(17)7-2-3-10-14-15-11(16(10)5-7)8-4-9(13)19-6-8/h2-6H,1H3.
What are the key properties of methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 338.19 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 107965674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).