methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate

C13H12BrN5O2 — CID 118168390

IUPACmethyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(-n2c(C)nnc2C)c2ncc(Br)n2c1
InChIInChI=1S/C13H12BrN5O2/c1-7-16-17-8(2)19(7)10-4-9(13(20)21-3)6-18-11(14)5-15-12(10)18/h4-6H,1-3H3
InChIKeyFDYSLHVEHBTFDJ-UHFFFAOYSA-N
MW350.18 g/mol
LogP2.08
Rot. Bonds2

About methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate

methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 118168390) has the molecular formula C13H12BrN5O2 and a molecular weight of 350.18 g/mol. Its IUPAC name is methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID118168390
Molecular FormulaC13H12BrN5O2
Molecular Weight350.18 g/mol
Exact Mass349.02
IUPAC Namemethyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(-n2c(C)nnc2C)c2ncc(Br)n2c1
InChIInChI=1S/C13H12BrN5O2/c1-7-16-17-8(2)19(7)10-4-9(13(20)21-3)6-18-11(14)5-15-12(10)18/h4-6H,1-3H3
InChIKeyFDYSLHVEHBTFDJ-UHFFFAOYSA-N
XLogP2.08
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate (CID 118168390) is methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1cc(-n2c(C)nnc2C)c2ncc(Br)n2c1.
What is the InChIKey of methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is FDYSLHVEHBTFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O2/c1-7-16-17-8(2)19(7)10-4-9(13(20)21-3)6-18-11(14)5-15-12(10)18/h4-6H,1-3H3.
What are the key properties of methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 350.18 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 118168390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).