4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole

C13H21N5O2 — CID 103018721

IUPAC4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole
SMILESCCOC(OCC)c1cn(CCc2ccnn2C)nn1
InChIInChI=1S/C13H21N5O2/c1-4-19-13(20-5-2)12-10-18(16-15-12)9-7-11-6-8-14-17(11)3/h6,8,10,13H,4-5,7,9H2,1-3H3
InChIKeyANIPULZTEIAMRY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.33
Rot. Bonds8

About 4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole

4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole (PubChem CID 103018721) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole
PubChem CID103018721
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole
SMILESCCOC(OCC)c1cn(CCc2ccnn2C)nn1
InChIInChI=1S/C13H21N5O2/c1-4-19-13(20-5-2)12-10-18(16-15-12)9-7-11-6-8-14-17(11)3/h6,8,10,13H,4-5,7,9H2,1-3H3
InChIKeyANIPULZTEIAMRY-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

1-[1-[2-(2-methylpyrazol-3-yl)ethyl]triazol-4-yl]ethanamine
CID 103014135
3-[4-(diethoxymethyl)triazol-1-yl]-N,N-dimethylpropan-1-amine
CID 114526858
4-(diethoxymethyl)-1-[2-(3-methoxypropoxy)ethyl]triazole
CID 103185068
1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one
CID 82899913
1-[4-(diethoxymethyl)triazol-1-yl]propan-2-ol
CID 66216751
3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
CID 66216761
5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 66216564
1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol
CID 114497647
4-(diethoxymethyl)-1-[2-(oxan-2-yloxy)ethyl]triazole
CID 66215547
2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 66213746
4-ethoxy-N-methyl-1-(2-methylpyrazol-3-yl)pentan-3-amine
CID 103010336
1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole
CID 66216555

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole?
The IUPAC name of 4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole (CID 103018721) is 4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole is CCOC(OCC)c1cn(CCc2ccnn2C)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole?
The InChIKey is ANIPULZTEIAMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-4-19-13(20-5-2)12-10-18(16-15-12)9-7-11-6-8-14-17(11)3/h6,8,10,13H,4-5,7,9H2,1-3H3.
What are the key properties of 4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole?
4-(diethoxymethyl)-1-[2-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)ethyl]triazole is sourced from PubChem (CID 103018721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).