2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid

C11H19N3O2 — CID 62695873

IUPAC2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCCn1ncnc1CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C11H19N3O2/c1-5-14-9(12-7-13-14)6-11(4,8(2)3)10(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyABKHCTBZBMDIGN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.59
Rot. Bonds5

About 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid

2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 62695873) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
PubChem CID62695873
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCCn1ncnc1CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C11H19N3O2/c1-5-14-9(12-7-13-14)6-11(4,8(2)3)10(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyABKHCTBZBMDIGN-UHFFFAOYSA-N
XLogP1.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid (CID 62695873) is 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid is CCn1ncnc1CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is ABKHCTBZBMDIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-14-9(12-7-13-14)6-11(4,8(2)3)10(15)16/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 62695873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).