dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole

C6H13N3O5PS+ — CID 67571205

IUPACdihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole
SMILESCCC(c1ncn[nH]1)S(C)(=O)=O.O=[P+](O)O
InChIInChI=1S/C6H11N3O2S.HO3P/c1-3-5(12(2,10)11)6-7-4-8-9-6;1-4(2)3/h4-5H,3H2,1-2H3,(H,7,8,9);(H-,1,2,3)/p+1
InChIKeyHXKBNXFPIIOQOS-UHFFFAOYSA-O
MW270.23 g/mol
LogP-0.07
Rot. Bonds3

About dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole

dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole (PubChem CID 67571205) has the molecular formula C6H13N3O5PS+ and a molecular weight of 270.23 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole
PubChem CID67571205
Molecular FormulaC6H13N3O5PS+
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Namedihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole
SMILESCCC(c1ncn[nH]1)S(C)(=O)=O.O=[P+](O)O
InChIInChI=1S/C6H11N3O2S.HO3P/c1-3-5(12(2,10)11)6-7-4-8-9-6;1-4(2)3/h4-5H,3H2,1-2H3,(H,7,8,9);(H-,1,2,3)/p+1
InChIKeyHXKBNXFPIIOQOS-UHFFFAOYSA-O
XLogP-0.07
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole?
The IUPAC name of dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole (CID 67571205) is dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole.
What is the SMILES notation for dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole?
The canonical SMILES for dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole is CCC(c1ncn[nH]1)S(C)(=O)=O.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole?
The InChIKey is HXKBNXFPIIOQOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3O2S.HO3P/c1-3-5(12(2,10)11)6-7-4-8-9-6;1-4(2)3/h4-5H,3H2,1-2H3,(H,7,8,9);(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole?
dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole has a molecular weight of 270.23 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;5-(1-methylsulfonylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 67571205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).