2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid

C13H23N3O3 — CID 118448967

IUPAC2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1nc(C(C)(C)C)nn1CCOC
InChIInChI=1S/C13H23N3O3/c1-6-9(11(17)18)10-14-12(13(2,3)4)15-16(10)7-8-19-5/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeySOUIDDYIMBIWFD-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.80
Rot. Bonds6

About 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid

2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid (PubChem CID 118448967) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid
PubChem CID118448967
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1nc(C(C)(C)C)nn1CCOC
InChIInChI=1S/C13H23N3O3/c1-6-9(11(17)18)10-14-12(13(2,3)4)15-16(10)7-8-19-5/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeySOUIDDYIMBIWFD-UHFFFAOYSA-N
XLogP1.80
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid?
The IUPAC name of 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid (CID 118448967) is 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid?
The canonical SMILES for 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid is CCC(C(=O)O)c1nc(C(C)(C)C)nn1CCOC.
What is the InChIKey of 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid?
The InChIKey is SOUIDDYIMBIWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-6-9(11(17)18)10-14-12(13(2,3)4)15-16(10)7-8-19-5/h9H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid?
2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid is sourced from PubChem (CID 118448967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).