oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium

C10H16N6O3PS2+ — CID 57270624

IUPACoxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium
SMILESO=[P+](OCCC(S)c1ncn[nH]1)OCCC(S)c1ncn[nH]1
InChIInChI=1S/C10H15N6O3PS2/c17-20(18-3-1-7(21)9-11-5-13-15-9)19-4-2-8(22)10-12-6-14-16-10/h5-8H,1-4H2,(H3-,11,12,13,14,15,16,21,22)/p+1
InChIKeySYLIANYZNKVIIG-UHFFFAOYSA-O
MW363.39 g/mol
LogP2.04
Rot. Bonds10

About oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium

oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium (PubChem CID 57270624) has the molecular formula C10H16N6O3PS2+ and a molecular weight of 363.39 g/mol. Its IUPAC name is oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium.

Molecular Properties

Compound Nameoxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium
PubChem CID57270624
Molecular FormulaC10H16N6O3PS2+
Molecular Weight363.39 g/mol
Exact Mass363.05
IUPAC Nameoxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium
SMILESO=[P+](OCCC(S)c1ncn[nH]1)OCCC(S)c1ncn[nH]1
InChIInChI=1S/C10H15N6O3PS2/c17-20(18-3-1-7(21)9-11-5-13-15-9)19-4-2-8(22)10-12-6-14-16-10/h5-8H,1-4H2,(H3-,11,12,13,14,15,16,21,22)/p+1
InChIKeySYLIANYZNKVIIG-UHFFFAOYSA-O
XLogP2.04
TPSA118.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium?
The IUPAC name of oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium (CID 57270624) is oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium.
What is the SMILES notation for oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium?
The canonical SMILES for oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium is O=[P+](OCCC(S)c1ncn[nH]1)OCCC(S)c1ncn[nH]1.
What is the InChIKey of oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium?
The InChIKey is SYLIANYZNKVIIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N6O3PS2/c17-20(18-3-1-7(21)9-11-5-13-15-9)19-4-2-8(22)10-12-6-14-16-10/h5-8H,1-4H2,(H3-,11,12,13,14,15,16,21,22)/p+1.
What are the key properties of oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium?
oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium has a molecular weight of 363.39 g/mol, XLogP of 2.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis[3-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium is sourced from PubChem (CID 57270624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).