2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid

C12H19N3O2 — CID 55108675

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N3O2/c1-3-12(4-2,11(16)17)7-10-14-13-8-15(10)9-5-6-9/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyGUVSQTCUIRFJKL-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.05
Rot. Bonds6

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (PubChem CID 55108675) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
PubChem CID55108675
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N3O2/c1-3-12(4-2,11(16)17)7-10-14-13-8-15(10)9-5-6-9/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyGUVSQTCUIRFJKL-UHFFFAOYSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (CID 55108675) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nncn1C1CC1)C(=O)O.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is GUVSQTCUIRFJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-12(4-2,11(16)17)7-10-14-13-8-15(10)9-5-6-9/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 55108675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).