ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

C8H7BrN4O2 — CID 139222214

IUPACethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nnc2ncc(Br)cn12
InChIInChI=1S/C8H7BrN4O2/c1-2-15-7(14)6-11-12-8-10-3-5(9)4-13(6)8/h3-4H,2H2,1H3
InChIKeyWITVOUQKHOYVLZ-UHFFFAOYSA-N
MW271.07 g/mol
LogP1.06
Rot. Bonds2

About ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (PubChem CID 139222214) has the molecular formula C8H7BrN4O2 and a molecular weight of 271.07 g/mol. Its IUPAC name is ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
PubChem CID139222214
Molecular FormulaC8H7BrN4O2
Molecular Weight271.07 g/mol
Exact Mass269.98
IUPAC Nameethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nnc2ncc(Br)cn12
InChIInChI=1S/C8H7BrN4O2/c1-2-15-7(14)6-11-12-8-10-3-5(9)4-13(6)8/h3-4H,2H2,1H3
InChIKeyWITVOUQKHOYVLZ-UHFFFAOYSA-N
XLogP1.06
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (CID 139222214) is ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is CCOC(=O)c1nnc2ncc(Br)cn12.
What is the InChIKey of ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The InChIKey is WITVOUQKHOYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O2/c1-2-15-7(14)6-11-12-8-10-3-5(9)4-13(6)8/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate has a molecular weight of 271.07 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 139222214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).