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

C37H28Cl2N6OS — CID 10009717

IUPAC2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccccc1SC(/C=C/NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C37H28Cl2N6OS/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/h1-24,32,40H,(H,41,46)(H,42,44,45)/b23-22+
InChIKeyLQCPUUKKBCSMPS-GHVJWSGMSA-N
MW675.65 g/mol
LogP9.73
Rot. Bonds11

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

2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide (PubChem CID 10009717) has the molecular formula C37H28Cl2N6OS and a molecular weight of 675.65 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide
PubChem CID10009717
Molecular FormulaC37H28Cl2N6OS
Molecular Weight675.65 g/mol
Exact Mass674.14
IUPAC Name2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccccc1SC(/C=C/NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C37H28Cl2N6OS/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/h1-24,32,40H,(H,41,46)(H,42,44,45)/b23-22+
InChIKeyLQCPUUKKBCSMPS-GHVJWSGMSA-N
XLogP9.73
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.65
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2,4-dichloro-N-(1-methyl-3-phenylpyrazol-4-yl)benzamide
CID 138998439
1-(5,6-diphenyl-1,2,4-triazin-3-yl)-2-[(E)-3-phenylsulfanylbut-1-enyl]hydrazine
CID 14950980
2,4-dichloro-N-[2-(chloromethyl)phenyl]benzamide
CID 114298395
2,4-dichloro-N'-(2-methyl-6-phenylpyrimidin-4-yl)benzohydrazide
CID 2257109
4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide
CID 11262540
2,4-dichloro-N-[3-[(2,2-diphenylacetyl)amino]phenyl]benzamide
CID 3385314
2,4-dichloro-N-[2-(1-hydroxyethyl)phenyl]benzamide
CID 43508509
2-[(2,4-dichlorobenzoyl)amino]-5-phenylbenzoate
CID 59060344
2-[(2,4-dichlorobenzoyl)amino]-5-(3-phenylphenyl)benzoic acid
CID 10183146
2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21169072
2,4-dichloro-N-(2-chloro-3-pyridinyl)benzamide
CID 3454315

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide (CID 10009717) is 2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-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)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide is O=C(Nc1ccccc1SC(/C=C/NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide?
The InChIKey is LQCPUUKKBCSMPS-GHVJWSGMSA-N. The full InChI is InChI=1S/C37H28Cl2N6OS/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/h1-24,32,40H,(H,41,46)(H,42,44,45)/b23-22+.
What are the key properties of 2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide?
2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide has a molecular weight of 675.65 g/mol, XLogP of 9.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[(E)-3-[2-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 10009717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).