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

C14H20N6O5PS2+ — CID 57103006

IUPACbis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCC(=O)SC(CCO[P+](=O)OCCC(SC(C)=O)c1ncn[nH]1)c1ncn[nH]1
InChIInChI=1S/C14H20N6O5PS2/c1-9(21)27-11(13-15-7-17-19-13)3-5-24-26(23)25-6-4-12(28-10(2)22)14-16-8-18-20-14/h7-8,11-12H,3-6H2,1-2H3,(H,15,17,19)(H,16,18,20)/q+1
InChIKeyBIQINQCRVYUSDT-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.74
Rot. Bonds12

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

bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (PubChem CID 57103006) has the molecular formula C14H20N6O5PS2+ and a molecular weight of 447.46 g/mol. Its IUPAC name is bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
PubChem CID57103006
Molecular FormulaC14H20N6O5PS2+
Molecular Weight447.46 g/mol
Exact Mass447.07
IUPAC Namebis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCC(=O)SC(CCO[P+](=O)OCCC(SC(C)=O)c1ncn[nH]1)c1ncn[nH]1
InChIInChI=1S/C14H20N6O5PS2/c1-9(21)27-11(13-15-7-17-19-13)3-5-24-26(23)25-6-4-12(28-10(2)22)14-16-8-18-20-14/h7-8,11-12H,3-6H2,1-2H3,(H,15,17,19)(H,16,18,20)/q+1
InChIKeyBIQINQCRVYUSDT-UHFFFAOYSA-N
XLogP2.74
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The IUPAC name of bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (CID 57103006) is bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The canonical SMILES for bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is CC(=O)SC(CCO[P+](=O)OCCC(SC(C)=O)c1ncn[nH]1)c1ncn[nH]1.
What is the InChIKey of bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The InChIKey is BIQINQCRVYUSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O5PS2/c1-9(21)27-11(13-15-7-17-19-13)3-5-24-26(23)25-6-4-12(28-10(2)22)14-16-8-18-20-14/h7-8,11-12H,3-6H2,1-2H3,(H,15,17,19)(H,16,18,20)/q+1.
What are the key properties of bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium has a molecular weight of 447.46 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is sourced from PubChem (CID 57103006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).