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

C12H20N4O3 — CID 62053727

IUPAC1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid
SMILESCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCC
InChIInChI=1S/C12H20N4O3/c1-4-6-9-10(12(18)19)14-15-16(9)8(3)11(17)13-7-5-2/h8H,4-7H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyNMCBUOIRYLPICH-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.02
Rot. Bonds7

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

1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62053727) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid
PubChem CID62053727
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid
SMILESCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCC
InChIInChI=1S/C12H20N4O3/c1-4-6-9-10(12(18)19)14-15-16(9)8(3)11(17)13-7-5-2/h8H,4-7H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyNMCBUOIRYLPICH-UHFFFAOYSA-N
XLogP1.02
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid (CID 62053727) is 1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid is CCCNC(=O)C(C)n1nnc(C(=O)O)c1CCC.
What is the InChIKey of 1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is NMCBUOIRYLPICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-6-9-10(12(18)19)14-15-16(9)8(3)11(17)13-7-5-2/h8H,4-7H2,1-3H3,(H,13,17)(H,18,19).
What are the key properties of 1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid?
1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62053727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).