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

C12H21N3O2 — CID 61376673

IUPAC2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCn1c(C)nnc1CC(CC)(CC)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-12(6-2,11(16)17)8-10-14-13-9(4)15(10)7-3/h5-8H2,1-4H3,(H,16,17)
InChIKeyQFMBYQITOXHKLT-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.04
Rot. Bonds6

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

2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid (PubChem CID 61376673) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid
PubChem CID61376673
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCn1c(C)nnc1CC(CC)(CC)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-12(6-2,11(16)17)8-10-14-13-9(4)15(10)7-3/h5-8H2,1-4H3,(H,16,17)
InChIKeyQFMBYQITOXHKLT-UHFFFAOYSA-N
XLogP2.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid (CID 61376673) is 2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid is CCn1c(C)nnc1CC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The InChIKey is QFMBYQITOXHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-12(6-2,11(16)17)8-10-14-13-9(4)15(10)7-3/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 61376673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).