2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate

C12H15N4O2+ — CID 164942775

IUPAC2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate
SMILESO=C(CC[n+]1ccccc1)OCCc1cn[nH]n1
InChIInChI=1S/C12H15N4O2/c17-12(4-8-16-6-2-1-3-7-16)18-9-5-11-10-13-15-14-11/h1-3,6-7,10H,4-5,8-9H2,(H,13,14,15)/q+1
InChIKeyXVDSJOMYQTVHNW-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.27
Rot. Bonds6

About 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate

2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate (PubChem CID 164942775) has the molecular formula C12H15N4O2+ and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate
PubChem CID164942775
Molecular FormulaC12H15N4O2+
Molecular Weight247.28 g/mol
Exact Mass247.12
IUPAC Name2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate
SMILESO=C(CC[n+]1ccccc1)OCCc1cn[nH]n1
InChIInChI=1S/C12H15N4O2/c17-12(4-8-16-6-2-1-3-7-16)18-9-5-11-10-13-15-14-11/h1-3,6-7,10H,4-5,8-9H2,(H,13,14,15)/q+1
InChIKeyXVDSJOMYQTVHNW-UHFFFAOYSA-N
XLogP0.27
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate
CID 164942772
4-(2H-triazol-4-yl)butanamide
CID 90219359
1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate
CID 100924938
3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98768095
methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate
CID 162717521
iodo 2-amino-3-(2H-triazol-4-yl)propanoate
CID 137445135
2-[2-[2-[2-[2-(2H-triazol-4-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 176817064
2-carbamoyloxyethoxy-oxo-(2-pyridin-1-ium-1-ylethoxy)phosphanium
CID 89474133
2-pyridin-1-ium-1-ylethyl acetate chloride
CID 23336898
[cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate
CID 86807452
4-(3,3-difluoropropyl)-2H-triazole
CID 57145392

Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate?
The IUPAC name of 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate (CID 164942775) is 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate.
What is the SMILES notation for 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate?
The canonical SMILES for 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate is O=C(CC[n+]1ccccc1)OCCc1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate?
The InChIKey is XVDSJOMYQTVHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N4O2/c17-12(4-8-16-6-2-1-3-7-16)18-9-5-11-10-13-15-14-11/h1-3,6-7,10H,4-5,8-9H2,(H,13,14,15)/q+1.
What are the key properties of 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate?
2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate has a molecular weight of 247.28 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate is sourced from PubChem (CID 164942775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).