5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid

C12H21N5O3 — CID 103119450

IUPAC5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCC(C)CNC(=O)C(C)n1nnc(C(=O)O)c1CCN
InChIInChI=1S/C12H21N5O3/c1-7(2)6-14-11(18)8(3)17-9(4-5-13)10(12(19)20)15-16-17/h7-8H,4-6,13H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyQVFFMKNQCRXITH-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.19
Rot. Bonds7

About 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (PubChem CID 103119450) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
PubChem CID103119450
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCC(C)CNC(=O)C(C)n1nnc(C(=O)O)c1CCN
InChIInChI=1S/C12H21N5O3/c1-7(2)6-14-11(18)8(3)17-9(4-5-13)10(12(19)20)15-16-17/h7-8H,4-6,13H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyQVFFMKNQCRXITH-UHFFFAOYSA-N
XLogP-0.19
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.19
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-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (CID 103119450) is 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is CC(C)CNC(=O)C(C)n1nnc(C(=O)O)c1CCN.
What is the InChIKey of 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The InChIKey is QVFFMKNQCRXITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-7(2)6-14-11(18)8(3)17-9(4-5-13)10(12(19)20)15-16-17/h7-8H,4-6,13H2,1-3H3,(H,14,18)(H,19,20).
What are the key properties of 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of -0.19, 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-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 103119450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).