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

C17H21N3O4 — CID 22992065

IUPAC4-benzyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole
SMILESCOC1OC(c2nncn2Cc2ccccc2)C2OC(C)(C)OC12
InChIInChI=1S/C17H21N3O4/c1-17(2)23-12-13(22-16(21-3)14(12)24-17)15-19-18-10-20(15)9-11-7-5-4-6-8-11/h4-8,10,12-14,16H,9H2,1-3H3
InChIKeyRZPFQKBXTRSVEU-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.89
Rot. Bonds4

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

4-benzyl-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 22992065) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-benzyl-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 Name4-benzyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole
PubChem CID22992065
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-benzyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole
SMILESCOC1OC(c2nncn2Cc2ccccc2)C2OC(C)(C)OC12
InChIInChI=1S/C17H21N3O4/c1-17(2)23-12-13(22-16(21-3)14(12)24-17)15-19-18-10-20(15)9-11-7-5-4-6-8-11/h4-8,10,12-14,16H,9H2,1-3H3
InChIKeyRZPFQKBXTRSVEU-UHFFFAOYSA-N
XLogP1.89
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-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 4-benzyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole (CID 22992065) is 4-benzyl-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 4-benzyl-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 4-benzyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole is COC1OC(c2nncn2Cc2ccccc2)C2OC(C)(C)OC12.
What is the InChIKey of 4-benzyl-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 RZPFQKBXTRSVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2)23-12-13(22-16(21-3)14(12)24-17)15-19-18-10-20(15)9-11-7-5-4-6-8-11/h4-8,10,12-14,16H,9H2,1-3H3.
What are the key properties of 4-benzyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole?
4-benzyl-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 331.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-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 22992065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).