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

C12H20N6O7PS2+ — CID 57155467

IUPACbis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCS(=O)(=O)C(CCO[P+](=O)OCCC(c1ncn[nH]1)S(C)(=O)=O)c1ncn[nH]1
InChIInChI=1S/C12H20N6O7PS2/c1-27(20,21)9(11-13-7-15-17-11)3-5-24-26(19)25-6-4-10(28(2,22)23)12-14-8-16-18-12/h7-10H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18)/q+1
InChIKeyUFHLRDNNEQYSBH-UHFFFAOYSA-N
MW455.44 g/mol
LogP0.27
Rot. Bonds12

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

bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (PubChem CID 57155467) has the molecular formula C12H20N6O7PS2+ and a molecular weight of 455.44 g/mol. Its IUPAC name is bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
PubChem CID57155467
Molecular FormulaC12H20N6O7PS2+
Molecular Weight455.44 g/mol
Exact Mass455.06
IUPAC Namebis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium
SMILESCS(=O)(=O)C(CCO[P+](=O)OCCC(c1ncn[nH]1)S(C)(=O)=O)c1ncn[nH]1
InChIInChI=1S/C12H20N6O7PS2/c1-27(20,21)9(11-13-7-15-17-11)3-5-24-26(19)25-6-4-10(28(2,22)23)12-14-8-16-18-12/h7-10H,3-6H2,1-2H3,(H,13,15,17)(H,14,16,18)/q+1
InChIKeyUFHLRDNNEQYSBH-UHFFFAOYSA-N
XLogP0.27
TPSA186.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The IUPAC name of bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium (CID 57155467) is bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The canonical SMILES for bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is CS(=O)(=O)C(CCO[P+](=O)OCCC(c1ncn[nH]1)S(C)(=O)=O)c1ncn[nH]1.
What is the InChIKey of bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
The InChIKey is UFHLRDNNEQYSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O7PS2/c1-27(20,21)9(11-13-7-15-17-11)3-5-24-26(19)25-6-4-10(28(2,22)23)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-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium?
bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium has a molecular weight of 455.44 g/mol, XLogP of 0.27, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propoxy]-oxophosphanium is sourced from PubChem (CID 57155467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).