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

C10H17N3O3 — CID 107460771

IUPAC3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
SMILESCC(C)(O)CCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C10H17N3O3/c1-10(2,16)5-6-13-7-8(11-12-13)3-4-9(14)15/h7,16H,3-6H2,1-2H3,(H,14,15)
InChIKeySVULTECHYYBMHE-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.46
Rot. Bonds6

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

3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid (PubChem CID 107460771) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
PubChem CID107460771
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
SMILESCC(C)(O)CCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C10H17N3O3/c1-10(2,16)5-6-13-7-8(11-12-13)3-4-9(14)15/h7,16H,3-6H2,1-2H3,(H,14,15)
InChIKeySVULTECHYYBMHE-UHFFFAOYSA-N
XLogP0.46
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-cyclopropylethyl)triazol-4-yl]propanoic acid
CID 107460777
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735
3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
CID 107460705
3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 107461079

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid (CID 107460771) is 3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid is CC(C)(O)CCn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid?
The InChIKey is SVULTECHYYBMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-10(2,16)5-6-13-7-8(11-12-13)3-4-9(14)15/h7,16H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid?
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.46, 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-3-methylbutyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).