bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium

C12H20N6O5PS2+ — CID 57131517

IUPACbis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCS(=O)C(CCO[P+](=O)OCCC(c1ncn[nH]1)S(C)=O)c1ncn[nH]1
InChIInChI=1S/C12H20N6O5PS2/c1-25(20)9(11-13-7-15-17-11)3-5-22-24(19)23-6-4-10(26(2)21)12-14-8-16-18-12/h7-10H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18)/q+1
InChIKeyLZCLTKCUZLAWDC-UHFFFAOYSA-N
MW423.44 g/mol
LogP0.93
Rot. Bonds12

About bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium

bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (PubChem CID 57131517) has the molecular formula C12H20N6O5PS2+ and a molecular weight of 423.44 g/mol. Its IUPAC name is bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
PubChem CID57131517
Molecular FormulaC12H20N6O5PS2+
Molecular Weight423.44 g/mol
Exact Mass423.07
IUPAC Namebis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCS(=O)C(CCO[P+](=O)OCCC(c1ncn[nH]1)S(C)=O)c1ncn[nH]1
InChIInChI=1S/C12H20N6O5PS2/c1-25(20)9(11-13-7-15-17-11)3-5-22-24(19)23-6-4-10(26(2)21)12-14-8-16-18-12/h7-10H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18)/q+1
InChIKeyLZCLTKCUZLAWDC-UHFFFAOYSA-N
XLogP0.93
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(diethoxyphosphorylmethylsulfinylmethyl)-1H-1,2,4-triazole
CID 53723232
bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
CID 57103006
bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
CID 57155467
bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
CID 57255242
oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium
CID 57270624
bis[3-ethoxycarbothioylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
CID 57279049
oxo-bis[3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium
CID 67643334

Frequently Asked Questions

What is the IUPAC name of bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The IUPAC name of bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (CID 57131517) is bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The canonical SMILES for bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is CS(=O)C(CCO[P+](=O)OCCC(c1ncn[nH]1)S(C)=O)c1ncn[nH]1.
What is the InChIKey of bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The InChIKey is LZCLTKCUZLAWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O5PS2/c1-25(20)9(11-13-7-15-17-11)3-5-22-24(19)23-6-4-10(26(2)21)12-14-8-16-18-12/h7-10H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18)/q+1.
What are the key properties of bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium has a molecular weight of 423.44 g/mol, XLogP of 0.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-methylsulfinyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is sourced from PubChem (CID 57131517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).