4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole

C13H21N5O2 — CID 114532784

IUPAC4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole
SMILESCCOC(OCC)c1cn(CCc2nccn2C)nn1
InChIInChI=1S/C13H21N5O2/c1-4-19-13(20-5-2)11-10-18(16-15-11)8-6-12-14-7-9-17(12)3/h7,9-10,13H,4-6,8H2,1-3H3
InChIKeyDMBSHFZZUQYQGZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.33
Rot. Bonds8

About 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole

4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole (PubChem CID 114532784) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole
PubChem CID114532784
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole
SMILESCCOC(OCC)c1cn(CCc2nccn2C)nn1
InChIInChI=1S/C13H21N5O2/c1-4-19-13(20-5-2)11-10-18(16-15-11)8-6-12-14-7-9-17(12)3/h7,9-10,13H,4-6,8H2,1-3H3
InChIKeyDMBSHFZZUQYQGZ-UHFFFAOYSA-N
XLogP1.33
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole
CID 103018721
1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid
CID 114531252
1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one
CID 82899913
1-[4-(diethoxymethyl)triazol-1-yl]propan-2-ol
CID 66216751
4-(diethoxymethyl)-1-[2-(3-methoxypropoxy)ethyl]triazole
CID 103185068
1-cyclopropyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole
CID 66215760
1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol
CID 114497647
3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
CID 66216761
2-ethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 114527770
1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole
CID 113242468
azane;1-methyl-2-propylimidazole
CID 174525892
2-[4-(diethoxymethyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 66214550

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole?
The IUPAC name of 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole (CID 114532784) is 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole is CCOC(OCC)c1cn(CCc2nccn2C)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole?
The InChIKey is DMBSHFZZUQYQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-4-19-13(20-5-2)11-10-18(16-15-11)8-6-12-14-7-9-17(12)3/h7,9-10,13H,4-6,8H2,1-3H3.
What are the key properties of 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole?
4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole has a molecular weight of 279.34 g/mol, XLogP of 1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole is sourced from PubChem (CID 114532784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).