3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane

C39H49N6O5PS — CID 159248326

About 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane

3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane (PubChem CID 159248326) has the molecular formula C39H49N6O5PS and a molecular weight of 744.90 g/mol. Its IUPAC name is 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane.

Molecular Properties

• Compound Name: 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane
• PubChem CID: 159248326
• Molecular Formula: C39H49N6O5PS
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.32
• IUPAC Name: 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane
• SMILES: C.COc1ccc(C(OCc2nc(-c3cncs3)nn2CCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H45N6O5PS.CH4/c1-28(2)44(29(3)4)50(48-23-10-21-39)49-24-22-43-36(41-37(42-43)35-25-40-27-51-35)26-47-38(30-11-8-7-9-12-30,31-13-17-33(45-5)18-14-31)32-15-19-34(46-6)20-16-32;/h7-9,11-20,25,27-29H,10,22-24,26H2,1-6H3;1H4
• InChIKey: KUYPVUMSBFDSGP-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 116.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane?

The IUPAC name of 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane (CID 159248326) is 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane.

What is the SMILES notation for 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane?

The canonical SMILES for 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane is C.COc1ccc(C(OCc2nc(-c3cncs3)nn2CCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane?

The InChIKey is KUYPVUMSBFDSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N6O5PS.CH4/c1-28(2)44(29(3)4)50(48-23-10-21-39)49-24-22-43-36(41-37(42-43)35-25-40-27-51-35)26-47-38(30-11-8-7-9-12-30,31-13-17-33(45-5)18-14-31)32-15-19-34(46-6)20-16-32;/h7-9,11-20,25,27-29H,10,22-24,26H2,1-6H3;1H4.

What are the key properties of 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane?

3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane has a molecular weight of 744.90 g/mol, XLogP of 8.86, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(1,3-thiazol-5-yl)-1,2,4-triazol-1-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methane is sourced from PubChem (CID 159248326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).