2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid

C13H21N3O2 — CID 55111329

IUPAC2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc(C2CC2)nn1C)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-8(2)13(3,12(17)18)7-10-14-11(9-5-6-9)15-16(10)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyRCOJECRSCVQMBB-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.98
Rot. Bonds5

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

2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 55111329) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
PubChem CID55111329
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc(C2CC2)nn1C)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-8(2)13(3,12(17)18)7-10-14-11(9-5-6-9)15-16(10)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyRCOJECRSCVQMBB-UHFFFAOYSA-N
XLogP1.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid (CID 55111329) is 2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid is CC(C)C(C)(Cc1nc(C2CC2)nn1C)C(=O)O.
What is the InChIKey of 2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is RCOJECRSCVQMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-8(2)13(3,12(17)18)7-10-14-11(9-5-6-9)15-16(10)4/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 55111329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).