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

C10H18N4O2 — CID 43631794

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C10H18N4O2/c1-4-5-8(10(15)16)11-6-9-13-12-7(2)14(9)3/h8,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyNERFIGGMYHJSDG-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.47
Rot. Bonds6

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid (PubChem CID 43631794) 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]pentanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
PubChem CID43631794
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C10H18N4O2/c1-4-5-8(10(15)16)11-6-9-13-12-7(2)14(9)3/h8,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyNERFIGGMYHJSDG-UHFFFAOYSA-N
XLogP0.47
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.47
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]pentanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid (CID 43631794) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid is CCCC(NCc1nnc(C)n1C)C(=O)O.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid?
The InChIKey is NERFIGGMYHJSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-4-5-8(10(15)16)11-6-9-13-12-7(2)14(9)3/h8,11H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.47, 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]pentanoic acid is sourced from PubChem (CID 43631794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).