[5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane

C12H22N6O4P2S4 — CID 10791631

About [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane

[5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane (PubChem CID 10791631) has the molecular formula C12H22N6O4P2S4 and a molecular weight of 504.56 g/mol. Its IUPAC name is [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane
• PubChem CID: 10791631
• Molecular Formula: C12H22N6O4P2S4
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.01
• IUPAC Name: [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane
• SMILES: CCOP(=S)(OCC)Sc1n[nH]c(-c2nc(SP(=S)(OCC)OCC)n[nH]2)n1
• InChI: InChI=1S/C12H22N6O4P2S4/c1-5-19-23(25,20-6-2)27-11-13-9(15-17-11)10-14-12(18-16-10)28-24(26,21-7-3)22-8-4/h5-8H2,1-4H3,(H,13,15,17)(H,14,16,18)
• InChIKey: QRSULXDMEIRGHD-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 120.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?

The IUPAC name of [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane (CID 10791631) is [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?

The canonical SMILES for [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)Sc1n[nH]c(-c2nc(SP(=S)(OCC)OCC)n[nH]2)n1.

What is the InChIKey of [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?

The InChIKey is QRSULXDMEIRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O4P2S4/c1-5-19-23(25,20-6-2)27-11-13-9(15-17-11)10-14-12(18-16-10)28-24(26,21-7-3)22-8-4/h5-8H2,1-4H3,(H,13,15,17)(H,14,16,18).

What are the key properties of [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane?

[5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 504.56 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-diethoxyphosphinothioylsulfanyl-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl-diethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 10791631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).