methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate

C11H12N4O2 — CID 103200442

IUPACmethyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2ncc3c(n2n1)CCCC3
InChIInChI=1S/C11H12N4O2/c1-17-10(16)9-13-11-12-6-7-4-2-3-5-8(7)15(11)14-9/h6H,2-5H2,1H3
InChIKeyIITGXYZKOBYENT-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.79
Rot. Bonds1

About methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate

methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate (PubChem CID 103200442) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate
PubChem CID103200442
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2ncc3c(n2n1)CCCC3
InChIInChI=1S/C11H12N4O2/c1-17-10(16)9-13-11-12-6-7-4-2-3-5-8(7)15(11)14-9/h6H,2-5H2,1H3
InChIKeyIITGXYZKOBYENT-UHFFFAOYSA-N
XLogP0.79
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate?
The IUPAC name of methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate (CID 103200442) is methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate.
What is the SMILES notation for methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate?
The canonical SMILES for methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate is COC(=O)c1nc2ncc3c(n2n1)CCCC3.
What is the InChIKey of methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate?
The InChIKey is IITGXYZKOBYENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-17-10(16)9-13-11-12-6-7-4-2-3-5-8(7)15(11)14-9/h6H,2-5H2,1H3.
What are the key properties of methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate?
methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate is sourced from PubChem (CID 103200442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).