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

C21H19N3O4S — CID 7103922

IUPAC(1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](n2nc(COc3ccccc3)n(-c3ccccc3)c2=S)[C@H]2CO[C@H]1O2
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/t16-,18+,20-/m0/s1
InChIKeyFBIOLMDPKYLULT-HQRMLTQVSA-N
MW409.47 g/mol
LogP3.24
Rot. Bonds5

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

(1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 7103922) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (1S,2S,5S)-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 Name(1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID7103922
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](n2nc(COc3ccccc3)n(-c3ccccc3)c2=S)[C@H]2CO[C@H]1O2
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/t16-,18+,20-/m0/s1
InChIKeyFBIOLMDPKYLULT-HQRMLTQVSA-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'}

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

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Related Compounds

2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 3948349
(1R,2R,5S)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11881421
(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98226083
(1R,2R,5S)-2-(3-anilino-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11865324
(1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6548509
(1R,2S,5S)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11881708
(1S,2R,5R)-2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6548703
(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11895991
(1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6558501
(1S,2S,5R)-2-[4-[2-[4-[(1R,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98063206
2-[4-[2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4650832
(1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6553785

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-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 (1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 7103922) is (1S,2S,5S)-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 (1S,2S,5S)-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 (1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@H](n2nc(COc3ccccc3)n(-c3ccccc3)c2=S)[C@H]2CO[C@H]1O2.
What is the InChIKey of (1S,2S,5S)-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-HQRMLTQVSA-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/t16-,18+,20-/m0/s1.
What are the key properties of (1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2S,5S)-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 (1S,2S,5S)-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 7103922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).