2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid

C9H13N3O2 — CID 82400386

IUPAC2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1n[nH]nc1C1CC1
InChIInChI=1S/C9H13N3O2/c1-9(2,8(13)14)7-6(5-3-4-5)10-12-11-7/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyFZBLWYDRJRAYEG-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.04
Rot. Bonds3

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

2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid (PubChem CID 82400386) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid
PubChem CID82400386
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1n[nH]nc1C1CC1
InChIInChI=1S/C9H13N3O2/c1-9(2,8(13)14)7-6(5-3-4-5)10-12-11-7/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyFZBLWYDRJRAYEG-UHFFFAOYSA-N
XLogP1.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid (CID 82400386) is 2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1n[nH]nc1C1CC1.
What is the InChIKey of 2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid?
The InChIKey is FZBLWYDRJRAYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-9(2,8(13)14)7-6(5-3-4-5)10-12-11-7/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid?
2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-2H-triazol-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82400386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).