3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

C28H25N3O4S — CID 68750670

About 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 68750670) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
• PubChem CID: 68750670
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
• SMILES: COCOc1cc(OCOC)c(-c2n[nH]c(=S)n2-c2cccc3ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C28H25N3O4S/c1-32-17-34-25-16-26(35-18-33-2)23(15-22(25)20-9-4-3-5-10-20)27-29-30-28(36)31(27)24-14-8-12-19-11-6-7-13-21(19)24/h3-16H,17-18H2,1-2H3,(H,30,36)
• InChIKey: MFKWTDFONNYKOM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 70.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 68750670) is 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is COCOc1cc(OCOC)c(-c2n[nH]c(=S)n2-c2cccc3ccccc23)cc1-c1ccccc1.

What is the InChIKey of 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?

The InChIKey is MFKWTDFONNYKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-32-17-34-25-16-26(35-18-33-2)23(15-22(25)20-9-4-3-5-10-20)27-29-30-28(36)31(27)24-14-8-12-19-11-6-7-13-21(19)24/h3-16H,17-18H2,1-2H3,(H,30,36).

What are the key properties of 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?

3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 499.59 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 68750670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).