propanoic acid;4-(triazol-1-yl)butanoic acid

C9H15N3O4 — CID 175246516

IUPACpropanoic acid;4-(triazol-1-yl)butanoic acid
SMILESCCC(=O)O.O=C(O)CCCn1ccnn1
InChIInChI=1S/C6H9N3O2.C3H6O2/c10-6(11)2-1-4-9-5-3-7-8-9;1-2-3(4)5/h3,5H,1-2,4H2,(H,10,11);2H2,1H3,(H,4,5)
InChIKeyROORSTVXYJQROU-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.62
Rot. Bonds5

About propanoic acid;4-(triazol-1-yl)butanoic acid

propanoic acid;4-(triazol-1-yl)butanoic acid (PubChem CID 175246516) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is propanoic acid;4-(triazol-1-yl)butanoic acid.

Molecular Properties

Compound Namepropanoic acid;4-(triazol-1-yl)butanoic acid
PubChem CID175246516
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Namepropanoic acid;4-(triazol-1-yl)butanoic acid
SMILESCCC(=O)O.O=C(O)CCCn1ccnn1
InChIInChI=1S/C6H9N3O2.C3H6O2/c10-6(11)2-1-4-9-5-3-7-8-9;1-2-3(4)5/h3,5H,1-2,4H2,(H,10,11);2H2,1H3,(H,4,5)
InChIKeyROORSTVXYJQROU-UHFFFAOYSA-N
XLogP0.62
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propanoic acid;4-(triazol-1-yl)butanoic acid?
The IUPAC name of propanoic acid;4-(triazol-1-yl)butanoic acid (CID 175246516) is propanoic acid;4-(triazol-1-yl)butanoic acid.
What is the SMILES notation for propanoic acid;4-(triazol-1-yl)butanoic acid?
The canonical SMILES for propanoic acid;4-(triazol-1-yl)butanoic acid is CCC(=O)O.O=C(O)CCCn1ccnn1.
What is the InChIKey of propanoic acid;4-(triazol-1-yl)butanoic acid?
The InChIKey is ROORSTVXYJQROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.C3H6O2/c10-6(11)2-1-4-9-5-3-7-8-9;1-2-3(4)5/h3,5H,1-2,4H2,(H,10,11);2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;4-(triazol-1-yl)butanoic acid?
propanoic acid;4-(triazol-1-yl)butanoic acid has a molecular weight of 229.24 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;4-(triazol-1-yl)butanoic acid is sourced from PubChem (CID 175246516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).