5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid

C12H21N5O3 — CID 103119270

IUPAC5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid
SMILESCCCC(C)NC(=O)Cn1nnc(C(=O)O)c1CCN
InChIInChI=1S/C12H21N5O3/c1-3-4-8(2)14-10(18)7-17-9(5-6-13)11(12(19)20)15-16-17/h8H,3-7,13H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyGYRYREITIIEVKG-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.22
Rot. Bonds8

About 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103119270) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103119270
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid
SMILESCCCC(C)NC(=O)Cn1nnc(C(=O)O)c1CCN
InChIInChI=1S/C12H21N5O3/c1-3-4-8(2)14-10(18)7-17-9(5-6-13)11(12(19)20)15-16-17/h8H,3-7,13H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyGYRYREITIIEVKG-UHFFFAOYSA-N
XLogP-0.22
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079
ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103109397
1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 62053715
methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118164
5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid
CID 103118960
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103108903
5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103119141
5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103118736
5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 103119301

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid (CID 103119270) is 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid is CCCC(C)NC(=O)Cn1nnc(C(=O)O)c1CCN.
What is the InChIKey of 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is GYRYREITIIEVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-3-4-8(2)14-10(18)7-17-9(5-6-13)11(12(19)20)15-16-17/h8H,3-7,13H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103119270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).