1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide

C39H50Cl2N4O12 — CID 58446392

IUPAC1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCON(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C39H50Cl2N4O12/c1-48-11-12-49-13-14-50-15-16-51-17-18-52-19-20-53-21-22-54-23-24-55-25-26-56-45(29-31-7-9-34(10-8-31)57-33-5-3-2-4-6-33)39(47)38-42-30-44(43-38)32-27-35(40)37(46)36(41)28-32/h2-10,27-28,30,46H,11-26,29H2,1H3
InChIKeyQYYRSKHDSUUHJP-UHFFFAOYSA-N
MW837.75 g/mol
LogP5.41
Rot. Bonds31

About 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide

1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 58446392) has the molecular formula C39H50Cl2N4O12 and a molecular weight of 837.75 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID58446392
Molecular FormulaC39H50Cl2N4O12
Molecular Weight837.75 g/mol
Exact Mass836.28
IUPAC Name1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCON(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C39H50Cl2N4O12/c1-48-11-12-49-13-14-50-15-16-51-17-18-52-19-20-53-21-22-54-23-24-55-25-26-56-45(29-31-7-9-34(10-8-31)57-33-5-3-2-4-6-33)39(47)38-42-30-44(43-38)32-27-35(40)37(46)36(41)28-32/h2-10,27-28,30,46H,11-26,29H2,1H3
InChIKeyQYYRSKHDSUUHJP-UHFFFAOYSA-N
XLogP5.41
TPSA163.55 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.75
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 58446392) is 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide is COCCOCCOCCOCCOCCOCCOCCOCCON(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is QYYRSKHDSUUHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50Cl2N4O12/c1-48-11-12-49-13-14-50-15-16-51-17-18-52-19-20-53-21-22-54-23-24-55-25-26-56-45(29-31-7-9-34(10-8-31)57-33-5-3-2-4-6-33)39(47)38-42-30-44(43-38)32-27-35(40)37(46)36(41)28-32/h2-10,27-28,30,46H,11-26,29H2,1H3.
What are the key properties of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 837.75 g/mol, XLogP of 5.41, 31 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 58446392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).