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

C11H19N3O2 — CID 62695874

IUPAC2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCn1ncnc1CC(CC)(CC)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-4-11(5-2,10(15)16)7-9-12-8-13-14(9)6-3/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyAWHWPZSLMGSMJG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.73
Rot. Bonds6

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

2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid (PubChem CID 62695874) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid
PubChem CID62695874
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCn1ncnc1CC(CC)(CC)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-4-11(5-2,10(15)16)7-9-12-8-13-14(9)6-3/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyAWHWPZSLMGSMJG-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid (CID 62695874) is 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid is CCn1ncnc1CC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The InChIKey is AWHWPZSLMGSMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-4-11(5-2,10(15)16)7-9-12-8-13-14(9)6-3/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 62695874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).