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

C7H5BrN4O2 — CID 131622676

IUPACmethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nnc2ncc(Br)cn12
InChIInChI=1S/C7H5BrN4O2/c1-14-6(13)5-10-11-7-9-2-4(8)3-12(5)7/h2-3H,1H3
InChIKeyFSTLBLFJAGRQGP-UHFFFAOYSA-N
MW257.05 g/mol
LogP0.67
Rot. Bonds1

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

methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (PubChem CID 131622676) has the molecular formula C7H5BrN4O2 and a molecular weight of 257.05 g/mol. Its IUPAC name is methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
PubChem CID131622676
Molecular FormulaC7H5BrN4O2
Molecular Weight257.05 g/mol
Exact Mass255.96
IUPAC Namemethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nnc2ncc(Br)cn12
InChIInChI=1S/C7H5BrN4O2/c1-14-6(13)5-10-11-7-9-2-4(8)3-12(5)7/h2-3H,1H3
InChIKeyFSTLBLFJAGRQGP-UHFFFAOYSA-N
XLogP0.67
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (CID 131622676) is methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is COC(=O)c1nnc2ncc(Br)cn12.
What is the InChIKey of methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The InChIKey is FSTLBLFJAGRQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN4O2/c1-14-6(13)5-10-11-7-9-2-4(8)3-12(5)7/h2-3H,1H3.
What are the key properties of methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate has a molecular weight of 257.05 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 131622676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).