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

C10H14N4O2 — CID 136775709

IUPAC4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C10H14N4O2/c15-9(16)8-12-10-11-5-6-3-1-2-4-7(6)14(10)13-8/h6-7H,1-5H2,(H,15,16)(H,11,12,13)
InChIKeyUIRGHMIULWFCMM-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.13
Rot. Bonds1

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

4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid (PubChem CID 136775709) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid
PubChem CID136775709
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C10H14N4O2/c15-9(16)8-12-10-11-5-6-3-1-2-4-7(6)14(10)13-8/h6-7H,1-5H2,(H,15,16)(H,11,12,13)
InChIKeyUIRGHMIULWFCMM-UHFFFAOYSA-N
XLogP1.13
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid?
The IUPAC name of 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid (CID 136775709) is 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid.
What is the SMILES notation for 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid?
The canonical SMILES for 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid is O=C(O)c1nc2n(n1)C1CCCCC1CN2.
What is the InChIKey of 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid?
The InChIKey is UIRGHMIULWFCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c15-9(16)8-12-10-11-5-6-3-1-2-4-7(6)14(10)13-8/h6-7H,1-5H2,(H,15,16)(H,11,12,13).
What are the key properties of 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid?
4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid has a molecular weight of 222.25 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxylic acid is sourced from PubChem (CID 136775709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).