2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride

C12H13ClN4O3 — CID 87297144

IUPAC2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride
SMILESCOCCOCc1nc(-n2cncn2)ccc1C(=O)Cl
InChIInChI=1S/C12H13ClN4O3/c1-19-4-5-20-6-10-9(12(13)18)2-3-11(16-10)17-8-14-7-15-17/h2-3,7-8H,4-6H2,1H3
InChIKeyWJEOTAPBHGMCOU-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.20
Rot. Bonds7

About 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride

2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride (PubChem CID 87297144) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride
PubChem CID87297144
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride
SMILESCOCCOCc1nc(-n2cncn2)ccc1C(=O)Cl
InChIInChI=1S/C12H13ClN4O3/c1-19-4-5-20-6-10-9(12(13)18)2-3-11(16-10)17-8-14-7-15-17/h2-3,7-8H,4-6H2,1H3
InChIKeyWJEOTAPBHGMCOU-UHFFFAOYSA-N
XLogP1.20
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride?
The IUPAC name of 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride (CID 87297144) is 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride.
What is the SMILES notation for 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride?
The canonical SMILES for 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride is COCCOCc1nc(-n2cncn2)ccc1C(=O)Cl.
What is the InChIKey of 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride?
The InChIKey is WJEOTAPBHGMCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-19-4-5-20-6-10-9(12(13)18)2-3-11(16-10)17-8-14-7-15-17/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride?
2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride has a molecular weight of 296.71 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxymethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl chloride is sourced from PubChem (CID 87297144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).