ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate

C13H16BrN5O2 — CID 134961552

IUPACethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)c1nc(Br)n2nc(C)nc(N3CCCC3)c12
InChIInChI=1S/C13H16BrN5O2/c1-3-21-12(20)9-10-11(18-6-4-5-7-18)15-8(2)17-19(10)13(14)16-9/h3-7H2,1-2H3
InChIKeyZSWQLVYOJBODEM-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.97
Rot. Bonds3

About ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate

ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate (PubChem CID 134961552) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate
PubChem CID134961552
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Nameethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)c1nc(Br)n2nc(C)nc(N3CCCC3)c12
InChIInChI=1S/C13H16BrN5O2/c1-3-21-12(20)9-10-11(18-6-4-5-7-18)15-8(2)17-19(10)13(14)16-9/h3-7H2,1-2H3
InChIKeyZSWQLVYOJBODEM-UHFFFAOYSA-N
XLogP1.97
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate with MolForge

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Related Compounds

ethyl 7-bromo-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylate
CID 137288424
ethyl 3-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylate
CID 131355066
ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 66499393
ethyl 5-chloro-2-piperidin-1-yl-1,3-thiazole-4-carboxylate
CID 97035612
ethyl 2,6-dimethyl-4-piperidin-1-ylfuro[2,3-d]pyrimidine-5-carboxylate
CID 20925009
ethyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 68793305
ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169400225
ethyl 4-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-oxobutanoate
CID 7347691
ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46092998
ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
CID 91903053
ethyl 2-phenyl-4-pyrrolidin-1-yl-1H-imidazole-5-carboxylate
CID 44605359

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate?
The IUPAC name of ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate (CID 134961552) is ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate.
What is the SMILES notation for ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate?
The canonical SMILES for ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate is CCOC(=O)c1nc(Br)n2nc(C)nc(N3CCCC3)c12.
What is the InChIKey of ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate?
The InChIKey is ZSWQLVYOJBODEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-3-21-12(20)9-10-11(18-6-4-5-7-18)15-8(2)17-19(10)13(14)16-9/h3-7H2,1-2H3.
What are the key properties of ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate?
ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate has a molecular weight of 354.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate is sourced from PubChem (CID 134961552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).