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

C12H20N6O3PS2+ — CID 57255242

IUPACbis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCSC(CCO[P+](=O)OCCC(SC)c1ncn[nH]1)c1ncn[nH]1
InChIInChI=1S/C12H20N6O3PS2/c1-23-9(11-13-7-15-17-11)3-5-20-22(19)21-6-4-10(24-2)12-14-8-16-18-12/h7-10H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18)/q+1
InChIKeyXQJRRYTTZIDGCR-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.90
Rot. Bonds12

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

bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (PubChem CID 57255242) has the molecular formula C12H20N6O3PS2+ and a molecular weight of 391.44 g/mol. Its IUPAC name is bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
PubChem CID57255242
Molecular FormulaC12H20N6O3PS2+
Molecular Weight391.44 g/mol
Exact Mass391.08
IUPAC Namebis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCSC(CCO[P+](=O)OCCC(SC)c1ncn[nH]1)c1ncn[nH]1
InChIInChI=1S/C12H20N6O3PS2/c1-23-9(11-13-7-15-17-11)3-5-20-22(19)21-6-4-10(24-2)12-14-8-16-18-12/h7-10H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18)/q+1
InChIKeyXQJRRYTTZIDGCR-UHFFFAOYSA-N
XLogP2.90
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The IUPAC name of bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (CID 57255242) is bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The canonical SMILES for bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is CSC(CCO[P+](=O)OCCC(SC)c1ncn[nH]1)c1ncn[nH]1.
What is the InChIKey of bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The InChIKey is XQJRRYTTZIDGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3PS2/c1-23-9(11-13-7-15-17-11)3-5-20-22(19)21-6-4-10(24-2)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-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium has a molecular weight of 391.44 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-methylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is sourced from PubChem (CID 57255242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).