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

C10H17N3O3 — CID 107461014

IUPAC3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
SMILESCCCOCCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C10H17N3O3/c1-2-6-16-7-5-13-8-9(11-12-13)3-4-10(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyKDRJLHCCFGCXFW-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.72
Rot. Bonds8

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

3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid (PubChem CID 107461014) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
PubChem CID107461014
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
SMILESCCCOCCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C10H17N3O3/c1-2-6-16-7-5-13-8-9(11-12-13)3-4-10(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyKDRJLHCCFGCXFW-UHFFFAOYSA-N
XLogP0.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 63684971
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
N-[[1-(2-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786
3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 102195597
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
4-(2-methylpropyl)-1-(2-propoxyethyl)triazole
CID 118041077
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid (CID 107461014) is 3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid is CCCOCCn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid?
The InChIKey is KDRJLHCCFGCXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-2-6-16-7-5-13-8-9(11-12-13)3-4-10(14)15/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid?
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107461014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).