4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium

C16H17N5O3 — CID 23117294

IUPAC4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium
SMILESCOCCOCn1nc(-c2ccncc2)nc1-c1cc[n+]([O-])cc1
InChIInChI=1S/C16H17N5O3/c1-23-10-11-24-12-21-16(14-4-8-20(22)9-5-14)18-15(19-21)13-2-6-17-7-3-13/h2-9H,10-12H2,1H3
InChIKeyXFIUMPOUTJVVKX-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.26
Rot. Bonds7

About 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium

4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium (PubChem CID 23117294) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium
PubChem CID23117294
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium
SMILESCOCCOCn1nc(-c2ccncc2)nc1-c1cc[n+]([O-])cc1
InChIInChI=1S/C16H17N5O3/c1-23-10-11-24-12-21-16(14-4-8-20(22)9-5-14)18-15(19-21)13-2-6-17-7-3-13/h2-9H,10-12H2,1H3
InChIKeyXFIUMPOUTJVVKX-UHFFFAOYSA-N
XLogP1.26
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium?
The IUPAC name of 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium (CID 23117294) is 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium?
The canonical SMILES for 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium is COCCOCn1nc(-c2ccncc2)nc1-c1cc[n+]([O-])cc1.
What is the InChIKey of 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium?
The InChIKey is XFIUMPOUTJVVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-23-10-11-24-12-21-16(14-4-8-20(22)9-5-14)18-15(19-21)13-2-6-17-7-3-13/h2-9H,10-12H2,1H3.
What are the key properties of 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium?
4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium has a molecular weight of 327.34 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxymethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 23117294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).