2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid

C12H21N3O2 — CID 83149402

IUPAC2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCC(C)n1ncnc1CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)12(5,11(16)17)6-10-13-7-14-15(10)9(3)4/h7-9H,6H2,1-5H3,(H,16,17)
InChIKeyHIPYQPZBBYDHBS-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.15
Rot. Bonds5

About 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid

2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid (PubChem CID 83149402) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
PubChem CID83149402
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCC(C)n1ncnc1CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)12(5,11(16)17)6-10-13-7-14-15(10)9(3)4/h7-9H,6H2,1-5H3,(H,16,17)
InChIKeyHIPYQPZBBYDHBS-UHFFFAOYSA-N
XLogP2.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid (CID 83149402) is 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid is CC(C)n1ncnc1CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The InChIKey is HIPYQPZBBYDHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)12(5,11(16)17)6-10-13-7-14-15(10)9(3)4/h7-9H,6H2,1-5H3,(H,16,17).
What are the key properties of 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid?
2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 83149402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).