(5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

C25H24N3OS+ — CID 129106547

IUPAC(5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCSn1c[n+]2c(n1)COC(c1ccccc1)(c1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C25H24N3OS/c1-30-28-19-27-23(17-20-11-5-2-6-12-20)25(29-18-24(27)26-28,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23H,17-18H2,1H3/q+1/t23-/m0/s1
InChIKeyCSUNLYIZIVJYOC-QHCPKHFHSA-N
MW414.55 g/mol
LogP4.55
Rot. Bonds5

About (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

(5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 129106547) has the molecular formula C25H24N3OS+ and a molecular weight of 414.55 g/mol. Its IUPAC name is (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name(5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID129106547
Molecular FormulaC25H24N3OS+
Molecular Weight414.55 g/mol
Exact Mass414.16
IUPAC Name(5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCSn1c[n+]2c(n1)COC(c1ccccc1)(c1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C25H24N3OS/c1-30-28-19-27-23(17-20-11-5-2-6-12-20)25(29-18-24(27)26-28,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23H,17-18H2,1H3/q+1/t23-/m0/s1
InChIKeyCSUNLYIZIVJYOC-QHCPKHFHSA-N
XLogP4.55
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 129106547) is (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is CSn1c[n+]2c(n1)COC(c1ccccc1)(c1ccccc1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is CSUNLYIZIVJYOC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N3OS/c1-30-28-19-27-23(17-20-11-5-2-6-12-20)25(29-18-24(27)26-28,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23H,17-18H2,1H3/q+1/t23-/m0/s1.
What are the key properties of (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
(5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 414.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 129106547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).