2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C21H19N3O4S — CID 3948349

IUPAC2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(n2nc(COc3ccccc3)n(-c3ccccc3)c2=S)C2COC1O2
InChIInChI=1S/C21H19N3O4S/c25-17-11-16(18-12-27-20(17)28-18)24-21(29)23(14-7-3-1-4-8-14)19(22-24)13-26-15-9-5-2-6-10-15/h1-10,16,18,20H,11-13H2
InChIKeyFBIOLMDPKYLULT-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.24
Rot. Bonds5

About 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 3948349) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID3948349
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(n2nc(COc3ccccc3)n(-c3ccccc3)c2=S)C2COC1O2
InChIInChI=1S/C21H19N3O4S/c25-17-11-16(18-12-27-20(17)28-18)24-21(29)23(14-7-3-1-4-8-14)19(22-24)13-26-15-9-5-2-6-10-15/h1-10,16,18,20H,11-13H2
InChIKeyFBIOLMDPKYLULT-UHFFFAOYSA-N
XLogP3.24
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 3948349) is 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1CC(n2nc(COc3ccccc3)n(-c3ccccc3)c2=S)C2COC1O2.
What is the InChIKey of 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is FBIOLMDPKYLULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-17-11-16(18-12-27-20(17)28-18)24-21(29)23(14-7-3-1-4-8-14)19(22-24)13-26-15-9-5-2-6-10-15/h1-10,16,18,20H,11-13H2.
What are the key properties of 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 409.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 3948349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).