2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide

C21H20N6OS — CID 135544922

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C21H20N6OS/c1-2-27-20(15-8-4-3-5-9-15)25-26-21(27)29-14-19(28)24-23-13-16-12-22-18-11-7-6-10-17(16)18/h3-13,22H,2,14H2,1H3,(H,24,28)/b23-13+
InChIKeyUAWZPZBUWXYQOF-YDZHTSKRSA-N
MW404.50 g/mol
LogP3.69
Rot. Bonds7

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (PubChem CID 135544922) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
PubChem CID135544922
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C21H20N6OS/c1-2-27-20(15-8-4-3-5-9-15)25-26-21(27)29-14-19(28)24-23-13-16-12-22-18-11-7-6-10-17(16)18/h3-13,22H,2,14H2,1H3,(H,24,28)/b23-13+
InChIKeyUAWZPZBUWXYQOF-YDZHTSKRSA-N
XLogP3.69
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
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-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 1390818
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135544917
N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136902268
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4255519
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125359
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125387
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
CID 6867555
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1125389
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887081
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-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6887526
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6376056

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (CID 135544922) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The InChIKey is UAWZPZBUWXYQOF-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-2-27-20(15-8-4-3-5-9-15)25-26-21(27)29-14-19(28)24-23-13-16-12-22-18-11-7-6-10-17(16)18/h3-13,22H,2,14H2,1H3,(H,24,28)/b23-13+.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide has a molecular weight of 404.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 135544922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).