1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole

C12H19N3O4 — CID 22992033

IUPAC1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole
SMILESCCn1cnc(C2OC(OC)C3OC(C)(C)OC23)n1
InChIInChI=1S/C12H19N3O4/c1-5-15-6-13-10(14-15)8-7-9(11(16-4)17-8)19-12(2,3)18-7/h6-9,11H,5H2,1-4H3
InChIKeyCBBQVFVWBYHRBY-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.86
Rot. Bonds3

About 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole

1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole (PubChem CID 22992033) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole
PubChem CID22992033
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole
SMILESCCn1cnc(C2OC(OC)C3OC(C)(C)OC23)n1
InChIInChI=1S/C12H19N3O4/c1-5-15-6-13-10(14-15)8-7-9(11(16-4)17-8)19-12(2,3)18-7/h6-9,11H,5H2,1-4H3
InChIKeyCBBQVFVWBYHRBY-UHFFFAOYSA-N
XLogP0.86
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole?
The IUPAC name of 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole (CID 22992033) is 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole?
The canonical SMILES for 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole is CCn1cnc(C2OC(OC)C3OC(C)(C)OC23)n1.
What is the InChIKey of 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole?
The InChIKey is CBBQVFVWBYHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-5-15-6-13-10(14-15)8-7-9(11(16-4)17-8)19-12(2,3)18-7/h6-9,11H,5H2,1-4H3.
What are the key properties of 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole?
1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole has a molecular weight of 269.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole is sourced from PubChem (CID 22992033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).