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

C11H19N3O3 — CID 55156535

IUPAC4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid
SMILESCOCCn1cnnc1CC(C)(C)CC(=O)O
InChIInChI=1S/C11H19N3O3/c1-11(2,7-10(15)16)6-9-13-12-8-14(9)4-5-17-3/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyIPOFLGXOWPMKEW-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.97
Rot. Bonds7

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

4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid (PubChem CID 55156535) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid
PubChem CID55156535
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid
SMILESCOCCn1cnnc1CC(C)(C)CC(=O)O
InChIInChI=1S/C11H19N3O3/c1-11(2,7-10(15)16)6-9-13-12-8-14(9)4-5-17-3/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyIPOFLGXOWPMKEW-UHFFFAOYSA-N
XLogP0.97
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid (CID 55156535) is 4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid is COCCn1cnnc1CC(C)(C)CC(=O)O.
What is the InChIKey of 4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid?
The InChIKey is IPOFLGXOWPMKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-11(2,7-10(15)16)6-9-13-12-8-14(9)4-5-17-3/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid?
4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 55156535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).