2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate

C11H16N5O2+ — CID 164942772

IUPAC2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate
SMILESC[n+]1ccn(CCC(=O)OCCc2cn[nH]n2)c1
InChIInChI=1S/C11H16N5O2/c1-15-5-6-16(9-15)4-2-11(17)18-7-3-10-8-12-14-13-10/h5-6,8-9H,2-4,7H2,1H3,(H,12,13,14)/q+1
InChIKeyRDVDSXIAFMJQHN-UHFFFAOYSA-N
MW250.28 g/mol
LogP-0.39
Rot. Bonds6

About 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate

2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate (PubChem CID 164942772) has the molecular formula C11H16N5O2+ and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate
PubChem CID164942772
Molecular FormulaC11H16N5O2+
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Name2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate
SMILESC[n+]1ccn(CCC(=O)OCCc2cn[nH]n2)c1
InChIInChI=1S/C11H16N5O2/c1-15-5-6-16(9-15)4-2-11(17)18-7-3-10-8-12-14-13-10/h5-6,8-9H,2-4,7H2,1H3,(H,12,13,14)/q+1
InChIKeyRDVDSXIAFMJQHN-UHFFFAOYSA-N
XLogP-0.39
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate?
The IUPAC name of 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate (CID 164942772) is 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate.
What is the SMILES notation for 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate?
The canonical SMILES for 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate is C[n+]1ccn(CCC(=O)OCCc2cn[nH]n2)c1.
What is the InChIKey of 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate?
The InChIKey is RDVDSXIAFMJQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O2/c1-15-5-6-16(9-15)4-2-11(17)18-7-3-10-8-12-14-13-10/h5-6,8-9H,2-4,7H2,1H3,(H,12,13,14)/q+1.
What are the key properties of 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate?
2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate has a molecular weight of 250.28 g/mol, XLogP of -0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate is sourced from PubChem (CID 164942772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).