2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide

C25H23N7O4S — CID 6118617

IUPAC2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccc([N+](=O)[O-])cc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C25H23N7O4S/c1-3-36-22-12-10-20(11-13-22)31-24(19-5-4-14-26-15-19)29-30-25(31)37-16-23(33)28-27-17(2)18-6-8-21(9-7-18)32(34)35/h4-15H,3,16H2,1-2H3,(H,28,33)/b27-17-
InChIKeyPXKHKOHKTHCHOH-PKAZHMFMSA-N
MW517.57 g/mol
LogP4.27
Rot. Bonds10

About 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide (PubChem CID 6118617) has the molecular formula C25H23N7O4S and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
PubChem CID6118617
Molecular FormulaC25H23N7O4S
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccc([N+](=O)[O-])cc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C25H23N7O4S/c1-3-36-22-12-10-20(11-13-22)31-24(19-5-4-14-26-15-19)29-30-25(31)37-16-23(33)28-27-17(2)18-6-8-21(9-7-18)32(34)35/h4-15H,3,16H2,1-2H3,(H,28,33)/b27-17-
InChIKeyPXKHKOHKTHCHOH-PKAZHMFMSA-N
XLogP4.27
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4500551
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 6238356
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4500558
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135685586
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3264518
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112775176
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 6877927
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6118819
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
CID 27339551
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6130269

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide (CID 6118617) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccc([N+](=O)[O-])cc3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide?
The InChIKey is PXKHKOHKTHCHOH-PKAZHMFMSA-N. The full InChI is InChI=1S/C25H23N7O4S/c1-3-36-22-12-10-20(11-13-22)31-24(19-5-4-14-26-15-19)29-30-25(31)37-16-23(33)28-27-17(2)18-6-8-21(9-7-18)32(34)35/h4-15H,3,16H2,1-2H3,(H,28,33)/b27-17-.
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide?
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 517.57 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6118617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).