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

C7H11N3O2 — CID 82512113

IUPAC2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid
SMILESCc1ncn(C(C)(C)C(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-5-8-4-10(9-5)7(2,3)6(11)12/h4H,1-3H3,(H,11,12)
InChIKeyDBTPGEICXQIIBV-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.41
Rot. Bonds2

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

2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 82512113) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid
PubChem CID82512113
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid
SMILESCc1ncn(C(C)(C)C(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-5-8-4-10(9-5)7(2,3)6(11)12/h4H,1-3H3,(H,11,12)
InChIKeyDBTPGEICXQIIBV-UHFFFAOYSA-N
XLogP0.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid (CID 82512113) is 2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid is Cc1ncn(C(C)(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is DBTPGEICXQIIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5-8-4-10(9-5)7(2,3)6(11)12/h4H,1-3H3,(H,11,12).
What are the key properties of 2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid?
2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 82512113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).