2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide

C37H30Cl2N6OS — CID 96582554

IUPAC2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccccc1S[C@@H](/C=C/NNC1=N[C@@H](c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C37H30Cl2N6OS/c38-28-20-21-29(30(39)24-28)36(46)41-31-18-10-11-19-33(31)47-32(25-12-4-1-5-13-25)22-23-40-44-37-42-34(26-14-6-2-7-15-26)35(43-45-37)27-16-8-3-9-17-27/h1-24,32,34,40H,(H,41,46)(H2,42,44,45)/b23-22+/t32-,34-/m0/s1
InChIKeyDMLOPYUIVRRXDB-VGYXIBMHSA-N
MW677.66 g/mol
LogP8.79
Rot. Bonds10

About 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide

2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide (PubChem CID 96582554) has the molecular formula C37H30Cl2N6OS and a molecular weight of 677.66 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide
PubChem CID96582554
Molecular FormulaC37H30Cl2N6OS
Molecular Weight677.66 g/mol
Exact Mass676.16
IUPAC Name2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccccc1S[C@@H](/C=C/NNC1=N[C@@H](c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C37H30Cl2N6OS/c38-28-20-21-29(30(39)24-28)36(46)41-31-18-10-11-19-33(31)47-32(25-12-4-1-5-13-25)22-23-40-44-37-42-34(26-14-6-2-7-15-26)35(43-45-37)27-16-8-3-9-17-27/h1-24,32,34,40H,(H,41,46)(H2,42,44,45)/b23-22+/t32-,34-/m0/s1
InChIKeyDMLOPYUIVRRXDB-VGYXIBMHSA-N
XLogP8.79
TPSA89.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide (CID 96582554) is 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide is O=C(Nc1ccccc1S[C@@H](/C=C/NNC1=N[C@@H](c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide?
The InChIKey is DMLOPYUIVRRXDB-VGYXIBMHSA-N. The full InChI is InChI=1S/C37H30Cl2N6OS/c38-28-20-21-29(30(39)24-28)36(46)41-31-18-10-11-19-33(31)47-32(25-12-4-1-5-13-25)22-23-40-44-37-42-34(26-14-6-2-7-15-26)35(43-45-37)27-16-8-3-9-17-27/h1-24,32,34,40H,(H,41,46)(H2,42,44,45)/b23-22+/t32-,34-/m0/s1.
What are the key properties of 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide?
2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide has a molecular weight of 677.66 g/mol, XLogP of 8.79, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[(E,1S)-3-[2-[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 96582554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).