ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate

C24H20N6O4S — CID 3581066

IUPACethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H20N6O4S/c1-2-34-23(31)22(27-25-18-13-15-20(16-14-18)30(32)33)35-24-28-26-21(17-9-5-3-6-10-17)29(24)19-11-7-4-8-12-19/h3-16,25H,2H2,1H3
InChIKeyWCDAPHGAQCARHK-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.92
Rot. Bonds7

About ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate

ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate (PubChem CID 3581066) has the molecular formula C24H20N6O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate
PubChem CID3581066
Molecular FormulaC24H20N6O4S
Molecular Weight488.53 g/mol
Exact Mass488.13
IUPAC Nameethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H20N6O4S/c1-2-34-23(31)22(27-25-18-13-15-20(16-14-18)30(32)33)35-24-28-26-21(17-9-5-3-6-10-17)29(24)19-11-7-4-8-12-19/h3-16,25H,2H2,1H3
InChIKeyWCDAPHGAQCARHK-UHFFFAOYSA-N
XLogP4.92
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate
CID 6375442
ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6506073
ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate
CID 6506644
ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6506707
methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1129172
methyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(2-methoxyphenyl)hydrazinylidene]acetate
CID 6506646
N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42742437
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 132803557
N-(4-methyl-3-nitrophenyl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3135824
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
N-[(4-fluorophenyl)methyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate (CID 3581066) is ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate is CCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is WCDAPHGAQCARHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4S/c1-2-34-23(31)22(27-25-18-13-15-20(16-14-18)30(32)33)35-24-28-26-21(17-9-5-3-6-10-17)29(24)19-11-7-4-8-12-19/h3-16,25H,2H2,1H3.
What are the key properties of ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate?
ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 488.53 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 3581066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).