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

C20H21N5O2S — CID 135544925

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccccc2O)nnc1-c1ccccc1
InChIInChI=1S/C20H21N5O2S/c1-3-25-19(15-9-5-4-6-10-15)23-24-20(25)28-13-18(27)22-21-14(2)16-11-7-8-12-17(16)26/h4-12,26H,3,13H2,1-2H3,(H,22,27)/b21-14+
InChIKeyBAWVOOLGRIFPAA-KGENOOAVSA-N
MW395.49 g/mol
LogP3.30
Rot. Bonds7

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135544925) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID135544925
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccccc2O)nnc1-c1ccccc1
InChIInChI=1S/C20H21N5O2S/c1-3-25-19(15-9-5-4-6-10-15)23-24-20(25)28-13-18(27)22-21-14(2)16-11-7-8-12-17(16)26/h4-12,26H,3,13H2,1-2H3,(H,22,27)/b21-14+
InChIKeyBAWVOOLGRIFPAA-KGENOOAVSA-N
XLogP3.30
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
N'-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 1136282
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-methylphenyl)acetamide
CID 2227121
N'-[2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 3144995
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
N-Cyclohexyl-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 856410
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2206516
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluoro-5-methylphenyl)acetamide
CID 2991689
2-{[4-allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135490275
2-{[4-allyl-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(4-hydroxybenzylidene)acetohydrazide
CID 135490326

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (CID 135544925) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C(\C)c2ccccc2O)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is BAWVOOLGRIFPAA-KGENOOAVSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-25-19(15-9-5-4-6-10-15)23-24-20(25)28-13-18(27)22-21-14(2)16-11-7-8-12-17(16)26/h4-12,26H,3,13H2,1-2H3,(H,22,27)/b21-14+.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 395.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135544925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).