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

C14H25N3O2 — CID 55111655

IUPAC2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(C(C)(C)C)nn1C)C(=O)O
InChIInChI=1S/C14H25N3O2/c1-7-14(8-2,12(18)19)9-10-15-11(13(3,4)5)16-17(10)6/h7-9H2,1-6H3,(H,18,19)
InChIKeyYYHLUWBBDDZEMY-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.55
Rot. Bonds5

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

2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (PubChem CID 55111655) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
PubChem CID55111655
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(C(C)(C)C)nn1C)C(=O)O
InChIInChI=1S/C14H25N3O2/c1-7-14(8-2,12(18)19)9-10-15-11(13(3,4)5)16-17(10)6/h7-9H2,1-6H3,(H,18,19)
InChIKeyYYHLUWBBDDZEMY-UHFFFAOYSA-N
XLogP2.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891016
3-[1-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84037291
3-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84680920
3-[1,5-Bis(2-carboxyethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 17896622
3-(1-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
CID 57708796
3-(1-methyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 62697391
2-Methyl-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 65601384
3-(1-Pentyl-1,2,4-triazol-3-yl)propanoic acid
CID 70631098
3-(2-Methyl-1,2,4-triazol-3-yl)butanoic acid
CID 82597919
3-(1-Methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)propanoic acid
CID 83891736
3-(4,5-Dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid
CID 103501132
2-Ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
CID 55107735

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (CID 55111655) is 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc(C(C)(C)C)nn1C)C(=O)O.
What is the InChIKey of 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is YYHLUWBBDDZEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-7-14(8-2,12(18)19)9-10-15-11(13(3,4)5)16-17(10)6/h7-9H2,1-6H3,(H,18,19).
What are the key properties of 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 55111655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).