methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C7H5BrN4O2 — CID 103626751

IUPACmethyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2ncc(Br)cn2n1
InChIInChI=1S/C7H5BrN4O2/c1-14-6(13)5-10-7-9-2-4(8)3-12(7)11-5/h2-3H,1H3
InChIKeySHZFPWZDHJCTDB-UHFFFAOYSA-N
MW257.05 g/mol
LogP0.67
Rot. Bonds1

About methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 103626751) 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[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID103626751
Molecular FormulaC7H5BrN4O2
Molecular Weight257.05 g/mol
Exact Mass255.96
IUPAC Namemethyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2ncc(Br)cn2n1
InChIInChI=1S/C7H5BrN4O2/c1-14-6(13)5-10-7-9-2-4(8)3-12(7)11-5/h2-3H,1H3
InChIKeySHZFPWZDHJCTDB-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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Related Compounds

(1,2,4)Triazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 1263650
6-Bromo-(1,2,4)triazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 542159
{6-Bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methanol
CID 57527274
methyl 1-(pyrimidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 78953592
Lithium(1+) 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 166000729
Methyl 1-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
CID 134607505
Methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
CID 135122894
Methyl 1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
CID 146198421
Methyl 8-fluoro-[1,2,4]triazolo[4,3-c]pyrimidine-5-carboxylate
CID 176316109
6-Bromo-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-carboxamide
CID 4419199
Ethyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 129913693
Methyl 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
CID 131622676

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 103626751) is methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2ncc(Br)cn2n1.
What is the InChIKey of methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is SHZFPWZDHJCTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN4O2/c1-14-6(13)5-10-7-9-2-4(8)3-12(7)11-5/h2-3H,1H3.
What are the key properties of methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-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[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 103626751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).