5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole

C13H21N5O3 — CID 66216564

IUPAC5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(Cn2cc(C(OCC)OCC)nn2)n1
InChIInChI=1S/C13H21N5O3/c1-4-7-11-14-12(21-16-11)9-18-8-10(15-17-18)13(19-5-2)20-6-3/h8,13H,4-7,9H2,1-3H3
InChIKeyUTQLESJCXFKBQB-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.73
Rot. Bonds9

About 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole

5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 66216564) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
PubChem CID66216564
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(Cn2cc(C(OCC)OCC)nn2)n1
InChIInChI=1S/C13H21N5O3/c1-4-7-11-14-12(21-16-11)9-18-8-10(15-17-18)13(19-5-2)20-6-3/h8,13H,4-7,9H2,1-3H3
InChIKeyUTQLESJCXFKBQB-UHFFFAOYSA-N
XLogP1.73
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 81448430
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 113482931
1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine
CID 79529452
2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 66213746
4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
CID 66215759
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81449381
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81448656
1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114420018
1-[4-(diethoxymethyl)triazol-1-yl]propan-2-ol
CID 66216751
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanamine
CID 62055902
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
CID 62399895
[1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458330

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole (CID 66216564) is 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(Cn2cc(C(OCC)OCC)nn2)n1.
What is the InChIKey of 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is UTQLESJCXFKBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-4-7-11-14-12(21-16-11)9-18-8-10(15-17-18)13(19-5-2)20-6-3/h8,13H,4-7,9H2,1-3H3.
What are the key properties of 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 295.34 g/mol, XLogP of 1.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 66216564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).