3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid

C11H19N3O4 — CID 107461047

IUPAC3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid
SMILESCC(C)OCC(O)Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C11H19N3O4/c1-8(2)18-7-10(15)6-14-5-9(12-13-14)3-4-11(16)17/h5,8,10,15H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyVFUZKNNCWHPYAE-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.08
Rot. Bonds8

About 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid

3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid (PubChem CID 107461047) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid
PubChem CID107461047
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid
SMILESCC(C)OCC(O)Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C11H19N3O4/c1-8(2)18-7-10(15)6-14-5-9(12-13-14)3-4-11(16)17/h5,8,10,15H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyVFUZKNNCWHPYAE-UHFFFAOYSA-N
XLogP0.08
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
CID 107460705
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460973
methyl 1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103882297
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
CID 104538828
1-(4-phenyltriazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 139241140
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
2-[1-(2-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461469
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid (CID 107461047) is 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid is CC(C)OCC(O)Cn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid?
The InChIKey is VFUZKNNCWHPYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-8(2)18-7-10(15)6-14-5-9(12-13-14)3-4-11(16)17/h5,8,10,15H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid?
3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107461047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).