3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid

C8H13N3O2 — CID 84768983

IUPAC3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid
SMILESCCc1n[nH]nc1CC(C)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-3-6-7(10-11-9-6)4-5(2)8(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyZZXIWUCADDLSDE-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.63
Rot. Bonds4

About 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid

3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid (PubChem CID 84768983) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid
PubChem CID84768983
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid
SMILESCCc1n[nH]nc1CC(C)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-3-6-7(10-11-9-6)4-5(2)8(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyZZXIWUCADDLSDE-UHFFFAOYSA-N
XLogP0.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid (CID 84768983) is 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid is CCc1n[nH]nc1CC(C)C(=O)O.
What is the InChIKey of 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid?
The InChIKey is ZZXIWUCADDLSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-6-7(10-11-9-6)4-5(2)8(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid?
3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 84768983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).