[2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide

C24H23BrN3OPS — CID 167706132

IUPAC[2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCc1cn[nH]n1.[Br-]
InChIInChI=1S/C24H23N3OPS.BrH/c28-24(30-17-16-20-18-25-27-26-20)19-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;/h1-15,18H,16-17,19H2,(H,25,26,27);1H/q+1;/p-1
InChIKeyJECPTGUWSYJRPN-UHFFFAOYSA-M
MW512.41 g/mol
LogP0.61
Rot. Bonds8

About [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide

[2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide (PubChem CID 167706132) has the molecular formula C24H23BrN3OPS and a molecular weight of 512.41 g/mol. Its IUPAC name is [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide
PubChem CID167706132
Molecular FormulaC24H23BrN3OPS
Molecular Weight512.41 g/mol
Exact Mass511.05
IUPAC Name[2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCc1cn[nH]n1.[Br-]
InChIInChI=1S/C24H23N3OPS.BrH/c28-24(30-17-16-20-18-25-27-26-20)19-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;/h1-15,18H,16-17,19H2,(H,25,26,27);1H/q+1;/p-1
InChIKeyJECPTGUWSYJRPN-UHFFFAOYSA-M
XLogP0.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide?
The IUPAC name of [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide (CID 167706132) is [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide.
What is the SMILES notation for [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide?
The canonical SMILES for [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCc1cn[nH]n1.[Br-].
What is the InChIKey of [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide?
The InChIKey is JECPTGUWSYJRPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N3OPS.BrH/c28-24(30-17-16-20-18-25-27-26-20)19-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;/h1-15,18H,16-17,19H2,(H,25,26,27);1H/q+1;/p-1.
What are the key properties of [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide?
[2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide has a molecular weight of 512.41 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide is sourced from PubChem (CID 167706132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).