2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid

C7H11N3O2 — CID 115429067

IUPAC2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C)(Cn1cnnc1)C(=O)O
InChIInChI=1S/C7H11N3O2/c1-7(2,6(11)12)3-10-4-8-9-5-10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyIIJHAGOVISLSRA-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.39
Rot. Bonds3

About 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid

2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid (PubChem CID 115429067) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid
PubChem CID115429067
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C)(Cn1cnnc1)C(=O)O
InChIInChI=1S/C7H11N3O2/c1-7(2,6(11)12)3-10-4-8-9-5-10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyIIJHAGOVISLSRA-UHFFFAOYSA-N
XLogP0.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid (CID 115429067) is 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid is CC(C)(Cn1cnnc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid?
The InChIKey is IIJHAGOVISLSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2,6(11)12)3-10-4-8-9-5-10/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid?
2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid is sourced from PubChem (CID 115429067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).