1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H17N5O3 — CID 114388798

IUPAC1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)Nc1nccnn1
InChIInChI=1S/C13H17N5O3/c19-11(20)10-7-8-3-1-2-4-9(8)18(10)13(21)16-12-14-5-6-15-17-12/h5-6,8-10H,1-4,7H2,(H,19,20)(H,14,16,17,21)
InChIKeyBERKHMPSNPZABC-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.12
Rot. Bonds2

About 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 114388798) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID114388798
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)Nc1nccnn1
InChIInChI=1S/C13H17N5O3/c19-11(20)10-7-8-3-1-2-4-9(8)18(10)13(21)16-12-14-5-6-15-17-12/h5-6,8-10H,1-4,7H2,(H,19,20)(H,14,16,17,21)
InChIKeyBERKHMPSNPZABC-UHFFFAOYSA-N
XLogP1.12
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-(1,2,4-triazin-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104919578
(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124710440
1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 86775904
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
1-[(2-methylcyclopropyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 62410736
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186463
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-(3-hydroxypyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60924383
1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103995933
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372
(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30121070

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 114388798) is 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)Nc1nccnn1.
What is the InChIKey of 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is BERKHMPSNPZABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c19-11(20)10-7-8-3-1-2-4-9(8)18(10)13(21)16-12-14-5-6-15-17-12/h5-6,8-10H,1-4,7H2,(H,19,20)(H,14,16,17,21).
What are the key properties of 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 114388798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).