methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C11H18N4O2 — CID 136687994

IUPACmethyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCC1CC(CC)n2nc(C(=O)OC)nc2N1
InChIInChI=1S/C11H18N4O2/c1-4-7-6-8(5-2)15-11(12-7)13-9(14-15)10(16)17-3/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyMCCGYKGMUNEUNJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.61
Rot. Bonds3

About methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 136687994) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID136687994
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Namemethyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCC1CC(CC)n2nc(C(=O)OC)nc2N1
InChIInChI=1S/C11H18N4O2/c1-4-7-6-8(5-2)15-11(12-7)13-9(14-15)10(16)17-3/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyMCCGYKGMUNEUNJ-UHFFFAOYSA-N
XLogP1.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 136687994) is methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCC1CC(CC)n2nc(C(=O)OC)nc2N1.
What is the InChIKey of methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is MCCGYKGMUNEUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-4-7-6-8(5-2)15-11(12-7)13-9(14-15)10(16)17-3/h7-8H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-diethyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 136687994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).