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

C12H21N3O2 — CID 55108231

IUPAC2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCCn1cnnc1CC(CC)(CC)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-4-7-15-9-13-14-10(15)8-12(5-2,6-3)11(16)17/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyHQOCKILPUQOGNM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.12
Rot. Bonds7

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

2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid (PubChem CID 55108231) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
PubChem CID55108231
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCCn1cnnc1CC(CC)(CC)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-4-7-15-9-13-14-10(15)8-12(5-2,6-3)11(16)17/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyHQOCKILPUQOGNM-UHFFFAOYSA-N
XLogP2.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.12
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-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid (CID 55108231) is 2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid is CCCn1cnnc1CC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The InChIKey is HQOCKILPUQOGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-7-15-9-13-14-10(15)8-12(5-2,6-3)11(16)17/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 55108231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).