methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate

C47H37N5O2 — CID 130431966

About methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate

methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate (PubChem CID 130431966) has the molecular formula C47H37N5O2 and a molecular weight of 703.85 g/mol. Its IUPAC name is methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate
• PubChem CID: 130431966
• Molecular Formula: C47H37N5O2
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.29
• IUPAC Name: methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H37N5O2/c1-54-43(53)33-32-35-34-42(49-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)48-45-44(35)50-51-52(45)47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-34H,1H3,(H,48,49)/b33-32+
• InChIKey: GUNMKKTWMAZWCY-ULIFNZDWSA-N
• XLogP: 9.26
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate (CID 130431966) is methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate is COC(=O)/C=C/c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate?

The InChIKey is GUNMKKTWMAZWCY-ULIFNZDWSA-N. The full InChI is InChI=1S/C47H37N5O2/c1-54-43(53)33-32-35-34-42(49-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)48-45-44(35)50-51-52(45)47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-34H,1H3,(H,48,49)/b33-32+.

What are the key properties of methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate?

methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate has a molecular weight of 703.85 g/mol, XLogP of 9.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate is sourced from PubChem (CID 130431966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).