2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid

C11H20N4O2 — CID 43619709

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C11H20N4O2/c1-5-6-11(3,10(16)17)12-7-9-14-13-8(2)15(9)4/h12H,5-7H2,1-4H3,(H,16,17)
InChIKeyMAFYWYZJIFDHBR-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.86
Rot. Bonds6

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid (PubChem CID 43619709) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid
PubChem CID43619709
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C11H20N4O2/c1-5-6-11(3,10(16)17)12-7-9-14-13-8(2)15(9)4/h12H,5-7H2,1-4H3,(H,16,17)
InChIKeyMAFYWYZJIFDHBR-UHFFFAOYSA-N
XLogP0.86
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid (CID 43619709) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid is CCCC(C)(NCc1nnc(C)n1C)C(=O)O.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid?
The InChIKey is MAFYWYZJIFDHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-5-6-11(3,10(16)17)12-7-9-14-13-8(2)15(9)4/h12H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid has a molecular weight of 240.31 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-methylpentanoic acid is sourced from PubChem (CID 43619709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).