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

C11H19N3O2 — CID 62935424

IUPAC4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
SMILESCCn1c(C)nnc1CC(C)(C)CC(=O)O
InChIInChI=1S/C11H19N3O2/c1-5-14-8(2)12-13-9(14)6-11(3,4)7-10(15)16/h5-7H2,1-4H3,(H,15,16)
InChIKeyXQBNGCYPEFFUBG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.65
Rot. Bonds5

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

4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid (PubChem CID 62935424) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
PubChem CID62935424
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
SMILESCCn1c(C)nnc1CC(C)(C)CC(=O)O
InChIInChI=1S/C11H19N3O2/c1-5-14-8(2)12-13-9(14)6-11(3,4)7-10(15)16/h5-7H2,1-4H3,(H,15,16)
InChIKeyXQBNGCYPEFFUBG-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid (CID 62935424) is 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid is CCn1c(C)nnc1CC(C)(C)CC(=O)O.
What is the InChIKey of 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid?
The InChIKey is XQBNGCYPEFFUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-14-8(2)12-13-9(14)6-11(3,4)7-10(15)16/h5-7H2,1-4H3,(H,15,16).
What are the key properties of 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid?
4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62935424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).