3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid

C10H17N3O2 — CID 84781772

IUPAC3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1cn(C(C)C)nn1
InChIInChI=1S/C10H17N3O2/c1-6(2)9(10(14)15)8-5-13(7(3)4)12-11-8/h5-7,9H,1-4H3,(H,14,15)
InChIKeyQYXOGKKJXOSIPP-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.68
Rot. Bonds4

About 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid

3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid (PubChem CID 84781772) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid
PubChem CID84781772
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1cn(C(C)C)nn1
InChIInChI=1S/C10H17N3O2/c1-6(2)9(10(14)15)8-5-13(7(3)4)12-11-8/h5-7,9H,1-4H3,(H,14,15)
InChIKeyQYXOGKKJXOSIPP-UHFFFAOYSA-N
XLogP1.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid (CID 84781772) is 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid is CC(C)C(C(=O)O)c1cn(C(C)C)nn1.
What is the InChIKey of 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid?
The InChIKey is QYXOGKKJXOSIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-6(2)9(10(14)15)8-5-13(7(3)4)12-11-8/h5-7,9H,1-4H3,(H,14,15).
What are the key properties of 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid?
3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid is sourced from PubChem (CID 84781772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).