3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid

C10H15N3O4 — CID 82202650

IUPAC3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid
SMILESCCCOC(=O)C(CC)n1nncc1C(=O)O
InChIInChI=1S/C10H15N3O4/c1-3-5-17-10(16)7(4-2)13-8(9(14)15)6-11-12-13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyYHBJURBARMOBGD-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.88
Rot. Bonds6

About 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid

3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid (PubChem CID 82202650) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid
PubChem CID82202650
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid
SMILESCCCOC(=O)C(CC)n1nncc1C(=O)O
InChIInChI=1S/C10H15N3O4/c1-3-5-17-10(16)7(4-2)13-8(9(14)15)6-11-12-13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyYHBJURBARMOBGD-UHFFFAOYSA-N
XLogP0.88
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid (CID 82202650) is 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid is CCCOC(=O)C(CC)n1nncc1C(=O)O.
What is the InChIKey of 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid?
The InChIKey is YHBJURBARMOBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-5-17-10(16)7(4-2)13-8(9(14)15)6-11-12-13/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid?
3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-1-propoxybutan-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).