3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine

C13H18N4O2 — CID 66216761

IUPAC3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
SMILESCCOC(OCC)c1cn(Cc2cccnc2)nn1
InChIInChI=1S/C13H18N4O2/c1-3-18-13(19-4-2)12-10-17(16-15-12)9-11-6-5-7-14-8-11/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyMTROAOVJUWKWNV-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.79
Rot. Bonds7

About 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine

3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine (PubChem CID 66216761) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
PubChem CID66216761
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
SMILESCCOC(OCC)c1cn(Cc2cccnc2)nn1
InChIInChI=1S/C13H18N4O2/c1-3-18-13(19-4-2)12-10-17(16-15-12)9-11-6-5-7-14-8-11/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyMTROAOVJUWKWNV-UHFFFAOYSA-N
XLogP1.79
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine
CID 81449718
1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole
CID 113242468
N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66194729
1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole
CID 66216555
1-[4-(diethoxymethyl)triazol-1-yl]propan-2-ol
CID 66216751
1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol
CID 114497647
3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine
CID 81448347
2-[1-pyridin-2-yl-2-[1-(pyridin-3-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 66830045
3-[[4-(diethoxymethyl)phenyl]methyl]pyridine
CID 12882176
N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide
CID 113242467
2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 66213746
4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole
CID 103018721

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine?
The IUPAC name of 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine (CID 66216761) is 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine is CCOC(OCC)c1cn(Cc2cccnc2)nn1.
What is the InChIKey of 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine?
The InChIKey is MTROAOVJUWKWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-18-13(19-4-2)12-10-17(16-15-12)9-11-6-5-7-14-8-11/h5-8,10,13H,3-4,9H2,1-2H3.
What are the key properties of 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine?
3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine has a molecular weight of 262.31 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine is sourced from PubChem (CID 66216761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).