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

C12H19N3O4 — CID 59094511

IUPAC3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole
SMILESCCn1cnc([C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)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/t7-,8+,9-,11-/m1/s1
InChIKeyCBBQVFVWBYHRBY-PKIKSRDPSA-N
MW269.30 g/mol
LogP0.86
Rot. Bonds3

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

3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole (PubChem CID 59094511) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole
PubChem CID59094511
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole
SMILESCCn1cnc([C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)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/t7-,8+,9-,11-/m1/s1
InChIKeyCBBQVFVWBYHRBY-PKIKSRDPSA-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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole (CID 59094511) is 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole is CCn1cnc([C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)n1.
What is the InChIKey of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole?
The InChIKey is CBBQVFVWBYHRBY-PKIKSRDPSA-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/t7-,8+,9-,11-/m1/s1.
What are the key properties of 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole?
3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-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 3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 59094511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).