[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium

C21H17ClN2PS+ — CID 172682585

IUPAC[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1-c1nsc(Cl)n1
InChIInChI=1S/C21H17ClN2PS/c1-25(16-10-4-2-5-11-16,17-12-6-3-7-13-17)19-15-9-8-14-18(19)20-23-21(22)26-24-20/h2-15H,1H3/q+1
InChIKeyMSHSCBKEDZLVDI-UHFFFAOYSA-N
MW395.88 g/mol
LogP4.78
Rot. Bonds4

About [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium

[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium (PubChem CID 172682585) has the molecular formula C21H17ClN2PS+ and a molecular weight of 395.88 g/mol. Its IUPAC name is [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium.

Molecular Properties

Compound Name[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium
PubChem CID172682585
Molecular FormulaC21H17ClN2PS+
Molecular Weight395.88 g/mol
Exact Mass395.05
IUPAC Name[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1-c1nsc(Cl)n1
InChIInChI=1S/C21H17ClN2PS/c1-25(16-10-4-2-5-11-16,17-12-6-3-7-13-17)19-15-9-8-14-18(19)20-23-21(22)26-24-20/h2-15H,1H3/q+1
InChIKeyMSHSCBKEDZLVDI-UHFFFAOYSA-N
XLogP4.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl-diphenyl-(2-pyren-1-ylphenyl)phosphanium chloride
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[2-(4-bromo-2,6-dimethoxyphenyl)phenyl]-methyl-diphenylphosphanium
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5-(chloromethyl)-3-(2-chlorophenyl)-1,2,4-thiadiazole
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9H-fluorene;methyl(triphenyl)phosphanium;iodide
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[2-(difluoromethyl)phenyl]-methyl-diphenylphosphanium
CID 175317206
manganese(2+);methyl(triphenyl)phosphanium;dibromide
CID 175373163
[2-(1,3-dioxan-2-yl)phenyl]-methyl-diphenylphosphanium
CID 88507724
[2-(4-chlorophenyl)sulfanylphenyl]-methyl-diphenylphosphanium chloride
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(2-formylphenyl)-methyl-diphenylphosphanium
CID 86738614
3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid
CID 67209556

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium?
The IUPAC name of [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium (CID 172682585) is [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium.
What is the SMILES notation for [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium?
The canonical SMILES for [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium is C[P+](c1ccccc1)(c1ccccc1)c1ccccc1-c1nsc(Cl)n1.
What is the InChIKey of [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium?
The InChIKey is MSHSCBKEDZLVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2PS/c1-25(16-10-4-2-5-11-16,17-12-6-3-7-13-17)19-15-9-8-14-18(19)20-23-21(22)26-24-20/h2-15H,1H3/q+1.
What are the key properties of [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium?
[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium has a molecular weight of 395.88 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]-methyl-diphenylphosphanium is sourced from PubChem (CID 172682585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).