5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid

C9H12N6O4 — CID 114388732

IUPAC5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid
SMILESNC(=O)CCC(NC(=O)Nc1nccnn1)C(=O)O
InChIInChI=1S/C9H12N6O4/c10-6(16)2-1-5(7(17)18)13-9(19)14-8-11-3-4-12-15-8/h3-5H,1-2H2,(H2,10,16)(H,17,18)(H2,11,13,14,15,19)
InChIKeyBYAPUIYBDHWZLV-UHFFFAOYSA-N
MW268.23 g/mol
LogP-1.29
Rot. Bonds6

About 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid

5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid (PubChem CID 114388732) has the molecular formula C9H12N6O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid
PubChem CID114388732
Molecular FormulaC9H12N6O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Name5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid
SMILESNC(=O)CCC(NC(=O)Nc1nccnn1)C(=O)O
InChIInChI=1S/C9H12N6O4/c10-6(16)2-1-5(7(17)18)13-9(19)14-8-11-3-4-12-15-8/h3-5H,1-2H2,(H2,10,16)(H,17,18)(H2,11,13,14,15,19)
InChIKeyBYAPUIYBDHWZLV-UHFFFAOYSA-N
XLogP-1.29
TPSA160.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(pyrimidin-2-ylcarbamoylamino)pentanedioic acid
CID 61185937
(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid
CID 63714897
(2R)-5-amino-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]-5-oxopentanoic acid
CID 107831031
(2R)-5-amino-2-[(4-methyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107830876
5-amino-2-[(2,6-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 65498843
(2R)-5-amino-2-[(2,6-dimethyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107831001
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
5-amino-5-oxo-2-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]pentanoic acid
CID 61481097
(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid
CID 104871726
(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61191311
5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 103480866
(2R)-5-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-5-oxopentanoic acid
CID 107831142

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid (CID 114388732) is 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid is NC(=O)CCC(NC(=O)Nc1nccnn1)C(=O)O.
What is the InChIKey of 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is BYAPUIYBDHWZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O4/c10-6(16)2-1-5(7(17)18)13-9(19)14-8-11-3-4-12-15-8/h3-5H,1-2H2,(H2,10,16)(H,17,18)(H2,11,13,14,15,19).
What are the key properties of 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid?
5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 268.23 g/mol, XLogP of -1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 114388732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).