5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole

C10H15N3O4 — CID 22992024

IUPAC5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole
SMILESCOC1OC(c2ncn[nH]2)C2OC(C)(C)OC12
InChIInChI=1S/C10H15N3O4/c1-10(2)16-5-6(8-11-4-12-13-8)15-9(14-3)7(5)17-10/h4-7,9H,1-3H3,(H,11,12,13)
InChIKeyRHUMXGSEDIQMGU-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.37
Rot. Bonds2

About 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole

5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole (PubChem CID 22992024) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole
PubChem CID22992024
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole
SMILESCOC1OC(c2ncn[nH]2)C2OC(C)(C)OC12
InChIInChI=1S/C10H15N3O4/c1-10(2)16-5-6(8-11-4-12-13-8)15-9(14-3)7(5)17-10/h4-7,9H,1-3H3,(H,11,12,13)
InChIKeyRHUMXGSEDIQMGU-UHFFFAOYSA-N
XLogP0.37
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole (CID 22992024) is 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole is COC1OC(c2ncn[nH]2)C2OC(C)(C)OC12.
What is the InChIKey of 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole?
The InChIKey is RHUMXGSEDIQMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-10(2)16-5-6(8-11-4-12-13-8)15-9(14-3)7(5)17-10/h4-7,9H,1-3H3,(H,11,12,13).
What are the key properties of 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole?
5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole has a molecular weight of 241.25 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 22992024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).