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

C12H20N4O3 — CID 55029871

IUPAC5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1C(C)C(=O)NCC(C)C
InChIInChI=1S/C12H20N4O3/c1-5-9-10(12(18)19)14-15-16(9)8(4)11(17)13-6-7(2)3/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyXZAIPIUCACEZTA-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.87
Rot. Bonds6

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

5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (PubChem CID 55029871) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
PubChem CID55029871
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1C(C)C(=O)NCC(C)C
InChIInChI=1S/C12H20N4O3/c1-5-9-10(12(18)19)14-15-16(9)8(4)11(17)13-6-7(2)3/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyXZAIPIUCACEZTA-UHFFFAOYSA-N
XLogP0.87
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (CID 55029871) is 5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1C(C)C(=O)NCC(C)C.
What is the InChIKey of 5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The InChIKey is XZAIPIUCACEZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-5-9-10(12(18)19)14-15-16(9)8(4)11(17)13-6-7(2)3/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19).
What are the key properties of 5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 55029871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).