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

C11H16N4O2 — CID 136775747

IUPACmethyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C11H16N4O2/c1-17-10(16)9-13-11-12-6-7-4-2-3-5-8(7)15(11)14-9/h7-8H,2-6H2,1H3,(H,12,13,14)
InChIKeyCJPABUHFYCUELO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.22
Rot. Bonds1

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

methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate (PubChem CID 136775747) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate
PubChem CID136775747
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Namemethyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C11H16N4O2/c1-17-10(16)9-13-11-12-6-7-4-2-3-5-8(7)15(11)14-9/h7-8H,2-6H2,1H3,(H,12,13,14)
InChIKeyCJPABUHFYCUELO-UHFFFAOYSA-N
XLogP1.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate?
The IUPAC name of methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate (CID 136775747) is methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate.
What is the SMILES notation for methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate?
The canonical SMILES for methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate is COC(=O)c1nc2n(n1)C1CCCCC1CN2.
What is the InChIKey of methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate?
The InChIKey is CJPABUHFYCUELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-17-10(16)9-13-11-12-6-7-4-2-3-5-8(7)15(11)14-9/h7-8H,2-6H2,1H3,(H,12,13,14).
What are the key properties of methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate?
methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylate is sourced from PubChem (CID 136775747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).