5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid

C11H19N5O3 — CID 103119141

IUPAC5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid
SMILESCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCN
InChIInChI=1S/C11H19N5O3/c1-3-6-13-10(17)7(2)16-8(4-5-12)9(11(18)19)14-15-16/h7H,3-6,12H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyKYOLQNSWYVEGRY-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.44
Rot. Bonds7

About 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid (PubChem CID 103119141) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid
PubChem CID103119141
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid
SMILESCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCN
InChIInChI=1S/C11H19N5O3/c1-3-6-13-10(17)7(2)16-8(4-5-12)9(11(18)19)14-15-16/h7H,3-6,12H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyKYOLQNSWYVEGRY-UHFFFAOYSA-N
XLogP-0.44
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid (CID 103119141) is 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid is CCCNC(=O)C(C)n1nnc(C(=O)O)c1CCN.
What is the InChIKey of 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid?
The InChIKey is KYOLQNSWYVEGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-3-6-13-10(17)7(2)16-8(4-5-12)9(11(18)19)14-15-16/h7H,3-6,12H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 103119141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).