1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C13H19N5O3 — CID 66471886

IUPAC1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESNc1n[nH]c(C(=O)N2C(C(=O)O)CCC3CCCCC32)n1
InChIInChI=1S/C13H19N5O3/c14-13-15-10(16-17-13)11(19)18-8-4-2-1-3-7(8)5-6-9(18)12(20)21/h7-9H,1-6H2,(H,20,21)(H3,14,15,16,17)
InChIKeyHRRZPKFJFPGWLV-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.63
Rot. Bonds2

About 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66471886) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66471886
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESNc1n[nH]c(C(=O)N2C(C(=O)O)CCC3CCCCC32)n1
InChIInChI=1S/C13H19N5O3/c14-13-15-10(16-17-13)11(19)18-8-4-2-1-3-7(8)5-6-9(18)12(20)21/h7-9H,1-6H2,(H,20,21)(H3,14,15,16,17)
InChIKeyHRRZPKFJFPGWLV-UHFFFAOYSA-N
XLogP0.63
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-2-carboxylic acid
CID 79034625
1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471488
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-2-carboxamide
CID 62806690
3-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62794715
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 62792655
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
CID 62793007
1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 80640695
1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471079
(3-amino-1H-1,2,4-triazol-5-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 62806655
(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
CID 62807162
3-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-2-yl]propanoic acid
CID 62792156
1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 79478817

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66471886) is 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is Nc1n[nH]c(C(=O)N2C(C(=O)O)CCC3CCCCC32)n1.
What is the InChIKey of 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is HRRZPKFJFPGWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c14-13-15-10(16-17-13)11(19)18-8-4-2-1-3-7(8)5-6-9(18)12(20)21/h7-9H,1-6H2,(H,20,21)(H3,14,15,16,17).
What are the key properties of 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66471886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).