methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C8H7ClN4O2 — CID 14850338

IUPACmethyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nc(Cl)cc(C)n2n1
InChIInChI=1S/C8H7ClN4O2/c1-4-3-5(9)10-8-11-6(7(14)15-2)12-13(4)8/h3H,1-2H3
InChIKeyJDROFUVBMMZOBO-UHFFFAOYSA-N
MW226.62 g/mol
LogP0.87
Rot. Bonds1

About methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 14850338) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID14850338
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Namemethyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nc(Cl)cc(C)n2n1
InChIInChI=1S/C8H7ClN4O2/c1-4-3-5(9)10-8-11-6(7(14)15-2)12-13(4)8/h3H,1-2H3
InChIKeyJDROFUVBMMZOBO-UHFFFAOYSA-N
XLogP0.87
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 14850338) is methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2nc(Cl)cc(C)n2n1.
What is the InChIKey of methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is JDROFUVBMMZOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c1-4-3-5(9)10-8-11-6(7(14)15-2)12-13(4)8/h3H,1-2H3.
What are the key properties of methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 226.62 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 14850338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).