3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid

C12H21N3O2 — CID 55156534

IUPAC3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nnc(CC(C)(C)CC(=O)O)n1C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)15-9(3)13-14-10(15)6-12(4,5)7-11(16)17/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyLMZIEBDJLVSFFM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.21
Rot. Bonds5

About 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid

3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 55156534) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID55156534
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nnc(CC(C)(C)CC(=O)O)n1C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)15-9(3)13-14-10(15)6-12(4,5)7-11(16)17/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyLMZIEBDJLVSFFM-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid (CID 55156534) is 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid is Cc1nnc(CC(C)(C)CC(=O)O)n1C(C)C.
What is the InChIKey of 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is LMZIEBDJLVSFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)15-9(3)13-14-10(15)6-12(4,5)7-11(16)17/h8H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid?
3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 55156534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).