5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C12H19N5O3 — CID 103119301

IUPAC5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN(C(=O)Cn1nnc(C(=O)O)c1CCN)C1CC1
InChIInChI=1S/C12H19N5O3/c1-2-16(8-3-4-8)10(18)7-17-9(5-6-13)11(12(19)20)14-15-17/h8H,2-7,13H2,1H3,(H,19,20)
InChIKeyOTBCNRPELXYGBV-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.51
Rot. Bonds7

About 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 103119301) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID103119301
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN(C(=O)Cn1nnc(C(=O)O)c1CCN)C1CC1
InChIInChI=1S/C12H19N5O3/c1-2-16(8-3-4-8)10(18)7-17-9(5-6-13)11(12(19)20)14-15-17/h8H,2-7,13H2,1H3,(H,19,20)
InChIKeyOTBCNRPELXYGBV-UHFFFAOYSA-N
XLogP-0.51
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 103119301) is 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CCN(C(=O)Cn1nnc(C(=O)O)c1CCN)C1CC1.
What is the InChIKey of 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is OTBCNRPELXYGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-2-16(8-3-4-8)10(18)7-17-9(5-6-13)11(12(19)20)14-15-17/h8H,2-7,13H2,1H3,(H,19,20).
What are the key properties of 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103119301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).