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

C9H15N3O3 — CID 107460705

IUPAC3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
SMILESCC(CO)Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C9H15N3O3/c1-7(6-13)4-12-5-8(10-11-12)2-3-9(14)15/h5,7,13H,2-4,6H2,1H3,(H,14,15)
InChIKeyUTAMSWVMZDVKSO-UHFFFAOYSA-N
MW213.24 g/mol
LogP-0.08
Rot. Bonds6

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

3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid (PubChem CID 107460705) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
PubChem CID107460705
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
SMILESCC(CO)Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C9H15N3O3/c1-7(6-13)4-12-5-8(10-11-12)2-3-9(14)15/h5,7,13H,2-4,6H2,1H3,(H,14,15)
InChIKeyUTAMSWVMZDVKSO-UHFFFAOYSA-N
XLogP-0.08
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735
3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid
CID 107461047
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
3-[1-(2-cyclopropylethyl)triazol-4-yl]propanoic acid
CID 107460777
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
CID 104538828
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid (CID 107460705) is 3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid is CC(CO)Cn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid?
The InChIKey is UTAMSWVMZDVKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-7(6-13)4-12-5-8(10-11-12)2-3-9(14)15/h5,7,13H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid?
3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid has a molecular weight of 213.24 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).