2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid

C10H14N6O2 — CID 116735014

IUPAC2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(CCn2ccnc2)nn1)C(=O)O
InChIInChI=1S/C10H14N6O2/c11-9(10(17)18)5-8-6-16(14-13-8)4-3-15-2-1-12-7-15/h1-2,6-7,9H,3-5,11H2,(H,17,18)
InChIKeyPPPHNIDXZYROPB-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.87
Rot. Bonds6

About 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid

2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid (PubChem CID 116735014) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid
PubChem CID116735014
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(CCn2ccnc2)nn1)C(=O)O
InChIInChI=1S/C10H14N6O2/c11-9(10(17)18)5-8-6-16(14-13-8)4-3-15-2-1-12-7-15/h1-2,6-7,9H,3-5,11H2,(H,17,18)
InChIKeyPPPHNIDXZYROPB-UHFFFAOYSA-N
XLogP-0.87
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid (CID 116735014) is 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid is NC(Cc1cn(CCn2ccnc2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid?
The InChIKey is PPPHNIDXZYROPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c11-9(10(17)18)5-8-6-16(14-13-8)4-3-15-2-1-12-7-15/h1-2,6-7,9H,3-5,11H2,(H,17,18).
What are the key properties of 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid has a molecular weight of 250.26 g/mol, XLogP of -0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).