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

C23H21N5OS — CID 6887626

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2cccc3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C23H21N5OS/c1-2-28-22(18-10-4-3-5-11-18)26-27-23(28)30-16-21(29)25-24-15-19-13-8-12-17-9-6-7-14-20(17)19/h3-15H,2,16H2,1H3,(H,25,29)/b24-15+
InChIKeyKIDMUDXWTFWYMQ-BUVRLJJBSA-N
MW415.52 g/mol
LogP4.36
Rot. Bonds7

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (PubChem CID 6887626) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
PubChem CID6887626
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2cccc3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C23H21N5OS/c1-2-28-22(18-10-4-3-5-11-18)26-27-23(28)30-16-21(29)25-24-15-19-13-8-12-17-9-6-7-14-20(17)19/h3-15H,2,16H2,1H3,(H,25,29)/b24-15+
InChIKeyKIDMUDXWTFWYMQ-BUVRLJJBSA-N
XLogP4.36
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.36
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

5-Methylsulfanyl-3-naphthalen-2-yl-[1,2,4]triazole-1-carboxylic acid dimethylamide
CID 11232205
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
CID 997270
2-(4-benzyl-5-m-tolyl-4H-1,2,4-triazol-3-ylthio)-N-cyclohexylacetamide
CID 3168799
N,N-dimethyl-5-(methylthio)-3-(naphthalen-1-yl)-1H-1,2,4-triazole-1-carboxamide
CID 44568831
N'-Benzylidene-2-((4-ethyl-5-phenyl-4H-1,2,4-triazol-3-YL)thio)acetohydrazide
CID 6886409
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4814479
2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2383405
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 3603164
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4223144
N-benzyl-2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1514553
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2811826
4-benzyl-3-{[(4-fluoronaphthalen-1-yl)methyl]sulfanyl}-5-phenyl-4H-1,2,4-triazole
CID 2287728

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (CID 6887626) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C/c2cccc3ccccc23)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
The InChIKey is KIDMUDXWTFWYMQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-2-28-22(18-10-4-3-5-11-18)26-27-23(28)30-16-21(29)25-24-15-19-13-8-12-17-9-6-7-14-20(17)19/h3-15H,2,16H2,1H3,(H,25,29)/b24-15+.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide has a molecular weight of 415.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 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)-naphthalen-1-ylmethylideneamino]acetamide is sourced from PubChem (CID 6887626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).