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

C10H18N4O2 — CID 43524945

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid
SMILESCc1nnc(CNC(C(=O)O)C(C)C)n1C
InChIInChI=1S/C10H18N4O2/c1-6(2)9(10(15)16)11-5-8-13-12-7(3)14(8)4/h6,9,11H,5H2,1-4H3,(H,15,16)
InChIKeyZONBNLOSJZUCNU-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.32
Rot. Bonds5

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid (PubChem CID 43524945) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid
PubChem CID43524945
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid
SMILESCc1nnc(CNC(C(=O)O)C(C)C)n1C
InChIInChI=1S/C10H18N4O2/c1-6(2)9(10(15)16)11-5-8-13-12-7(3)14(8)4/h6,9,11H,5H2,1-4H3,(H,15,16)
InChIKeyZONBNLOSJZUCNU-UHFFFAOYSA-N
XLogP0.32
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.32
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]-3-methylbutanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid (CID 43524945) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid is Cc1nnc(CNC(C(=O)O)C(C)C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is ZONBNLOSJZUCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-6(2)9(10(15)16)11-5-8-13-12-7(3)14(8)4/h6,9,11H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.32, 5 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]-3-methylbutanoic acid is sourced from PubChem (CID 43524945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).