3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid

C13H21N3O2 — CID 121340213

IUPAC3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C)CCc1nnc(CCC(=O)O)n1C1CC1
InChIInChI=1S/C13H21N3O2/c1-9(2)3-6-11-14-15-12(7-8-13(17)18)16(11)10-4-5-10/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyJEAMEFAUMFOLTO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.22
Rot. Bonds7

About 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid

3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 121340213) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID121340213
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C)CCc1nnc(CCC(=O)O)n1C1CC1
InChIInChI=1S/C13H21N3O2/c1-9(2)3-6-11-14-15-12(7-8-13(17)18)16(11)10-4-5-10/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyJEAMEFAUMFOLTO-UHFFFAOYSA-N
XLogP2.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid (CID 121340213) is 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid is CC(C)CCc1nnc(CCC(=O)O)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is JEAMEFAUMFOLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)3-6-11-14-15-12(7-8-13(17)18)16(11)10-4-5-10/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 121340213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).