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

C19H19N5O2S — CID 1125363

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(O)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-2-24-18(15-6-4-3-5-7-15)22-23-19(24)27-13-17(26)21-20-12-14-8-10-16(25)11-9-14/h3-12,25H,2,13H2,1H3,(H,21,26)
InChIKeyJVXFIUHZGPUYFE-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.91
Rot. Bonds7

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 1125363) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID1125363
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(O)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-2-24-18(15-6-4-3-5-7-15)22-23-19(24)27-13-17(26)21-20-12-14-8-10-16(25)11-9-14/h3-12,25H,2,13H2,1H3,(H,21,26)
InChIKeyJVXFIUHZGPUYFE-UHFFFAOYSA-N
XLogP2.91
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide (CID 1125363) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide is CCn1c(SCC(=O)NN=Cc2ccc(O)cc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is JVXFIUHZGPUYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-2-24-18(15-6-4-3-5-7-15)22-23-19(24)27-13-17(26)21-20-12-14-8-10-16(25)11-9-14/h3-12,25H,2,13H2,1H3,(H,21,26).
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 381.46 g/mol, XLogP of 2.91, 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-[(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1125363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).