2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid

C11H19N3O2 — CID 61346147

IUPAC2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCCc1n[nH]c(CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H19N3O2/c1-5-8-12-9(14-13-8)6-11(4,7(2)3)10(15)16/h7H,5-6H2,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyGUIWINVRPANVNU-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.66
Rot. Bonds5

About 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid

2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 61346147) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid
PubChem CID61346147
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCCc1n[nH]c(CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H19N3O2/c1-5-8-12-9(14-13-8)6-11(4,7(2)3)10(15)16/h7H,5-6H2,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyGUIWINVRPANVNU-UHFFFAOYSA-N
XLogP1.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid (CID 61346147) is 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid is CCc1n[nH]c(CC(C)(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is GUIWINVRPANVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-8-12-9(14-13-8)6-11(4,7(2)3)10(15)16/h7H,5-6H2,1-4H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 61346147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).