3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid

C10H17N3O3 — CID 107461015

IUPAC3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid
SMILESCOCCC(C)n1cc(CCC(=O)O)nn1
InChIInChI=1S/C10H17N3O3/c1-8(5-6-16-2)13-7-9(11-12-13)3-4-10(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyQHRHDHQHQWQUDZ-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.89
Rot. Bonds7

About 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid

3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid (PubChem CID 107461015) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid
PubChem CID107461015
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid
SMILESCOCCC(C)n1cc(CCC(=O)O)nn1
InChIInChI=1S/C10H17N3O3/c1-8(5-6-16-2)13-7-9(11-12-13)3-4-10(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyQHRHDHQHQWQUDZ-UHFFFAOYSA-N
XLogP0.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid (CID 107461015) is 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid is COCCC(C)n1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid?
The InChIKey is QHRHDHQHQWQUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-8(5-6-16-2)13-7-9(11-12-13)3-4-10(14)15/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid?
3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107461015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).