1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine

C46H44N10O6S2 — CID 68796164

IUPAC1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(N(c4cccc(N5CCOCC5)c4)N(c4cccc(N5CCOCC5)c4)c4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)nc23)cc1
InChIInChI=1S/C46H44N10O6S2/c1-63(57,58)39-17-13-33(14-18-39)41-11-5-21-53-43(41)47-45(49-53)55(37-9-3-7-35(31-37)51-23-27-61-28-24-51)56(38-10-4-8-36(32-38)52-25-29-62-30-26-52)46-48-44-42(12-6-22-54(44)50-46)34-15-19-40(20-16-34)64(2,59)60/h3-22,31-32H,23-30H2,1-2H3
InChIKeyCMJQYUBMKLDVMS-UHFFFAOYSA-N
MW897.06 g/mol
LogP6.48
Rot. Bonds11

About 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine

1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine (PubChem CID 68796164) has the molecular formula C46H44N10O6S2 and a molecular weight of 897.06 g/mol. Its IUPAC name is 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine.

Molecular Properties

Compound Name1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine
PubChem CID68796164
Molecular FormulaC46H44N10O6S2
Molecular Weight897.06 g/mol
Exact Mass896.29
IUPAC Name1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(N(c4cccc(N5CCOCC5)c4)N(c4cccc(N5CCOCC5)c4)c4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)nc23)cc1
InChIInChI=1S/C46H44N10O6S2/c1-63(57,58)39-17-13-33(14-18-39)41-11-5-21-53-43(41)47-45(49-53)55(37-9-3-7-35(31-37)51-23-27-61-28-24-51)56(38-10-4-8-36(32-38)52-25-29-62-30-26-52)46-48-44-42(12-6-22-54(44)50-46)34-15-19-40(20-16-34)64(2,59)60/h3-22,31-32H,23-30H2,1-2H3
InChIKeyCMJQYUBMKLDVMS-UHFFFAOYSA-N
XLogP6.48
TPSA160.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.06
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine?
The IUPAC name of 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine (CID 68796164) is 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine.
What is the SMILES notation for 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine?
The canonical SMILES for 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine is CS(=O)(=O)c1ccc(-c2cccn3nc(N(c4cccc(N5CCOCC5)c4)N(c4cccc(N5CCOCC5)c4)c4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)nc23)cc1.
What is the InChIKey of 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine?
The InChIKey is CMJQYUBMKLDVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N10O6S2/c1-63(57,58)39-17-13-33(14-18-39)41-11-5-21-53-43(41)47-45(49-53)55(37-9-3-7-35(31-37)51-23-27-61-28-24-51)56(38-10-4-8-36(32-38)52-25-29-62-30-26-52)46-48-44-42(12-6-22-54(44)50-46)34-15-19-40(20-16-34)64(2,59)60/h3-22,31-32H,23-30H2,1-2H3.
What are the key properties of 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine?
1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine has a molecular weight of 897.06 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine is sourced from PubChem (CID 68796164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).