N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19Cl2N5OS — CID 6886361

IUPACN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2c(Cl)cccc2Cl)nnc1-c1ccc(C)cc1
InChIInChI=1S/C20H19Cl2N5OS/c1-3-27-19(14-9-7-13(2)8-10-14)25-26-20(27)29-12-18(28)24-23-11-15-16(21)5-4-6-17(15)22/h4-11H,3,12H2,1-2H3,(H,24,28)/b23-11+
InChIKeyGQYCYQNNERYNPX-FOKLQQMPSA-N
MW448.38 g/mol
LogP4.82
Rot. Bonds7

About N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6886361) has the molecular formula C20H19Cl2N5OS and a molecular weight of 448.38 g/mol. Its IUPAC name is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6886361
Molecular FormulaC20H19Cl2N5OS
Molecular Weight448.38 g/mol
Exact Mass447.07
IUPAC NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2c(Cl)cccc2Cl)nnc1-c1ccc(C)cc1
InChIInChI=1S/C20H19Cl2N5OS/c1-3-27-19(14-9-7-13(2)8-10-14)25-26-20(27)29-12-18(28)24-23-11-15-16(21)5-4-6-17(15)22/h4-11H,3,12H2,1-2H3,(H,24,28)/b23-11+
InChIKeyGQYCYQNNERYNPX-FOKLQQMPSA-N
XLogP4.82
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135641725
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1394873
N-(2,6-dichlorophenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3611058
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3932984
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
CID 6867555
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135641728
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 1419994
N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6884975
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135641668
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135641659
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136757645
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
CID 6885971

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6886361) is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)N/N=C/c2c(Cl)cccc2Cl)nnc1-c1ccc(C)cc1.
What is the InChIKey of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GQYCYQNNERYNPX-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H19Cl2N5OS/c1-3-27-19(14-9-7-13(2)8-10-14)25-26-20(27)29-12-18(28)24-23-11-15-16(21)5-4-6-17(15)22/h4-11H,3,12H2,1-2H3,(H,24,28)/b23-11+.
What are the key properties of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.38 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6886361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).