methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate

C8H8N4O2 — CID 59462259

IUPACmethyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2nncn12
InChIInChI=1S/C8H8N4O2/c1-5-3-6(7(13)14-2)12-4-9-11-8(12)10-5/h3-4H,1-2H3
InChIKeyOLNGATFLXFAKSN-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.22
Rot. Bonds1

About methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate

methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate (PubChem CID 59462259) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate
PubChem CID59462259
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Namemethyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2nncn12
InChIInChI=1S/C8H8N4O2/c1-5-3-6(7(13)14-2)12-4-9-11-8(12)10-5/h3-4H,1-2H3
InChIKeyOLNGATFLXFAKSN-UHFFFAOYSA-N
XLogP0.22
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate (CID 59462259) is methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C)nc2nncn12.
What is the InChIKey of methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate?
The InChIKey is OLNGATFLXFAKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c1-5-3-6(7(13)14-2)12-4-9-11-8(12)10-5/h3-4H,1-2H3.
What are the key properties of methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate?
methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate has a molecular weight of 192.18 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 59462259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).