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

C18H19N5O2S — CID 5443916

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccco2)nnc1-c1ccccc1
InChIInChI=1S/C18H19N5O2S/c1-3-23-17(14-8-5-4-6-9-14)21-22-18(23)26-12-16(24)20-19-13(2)15-10-7-11-25-15/h4-11H,3,12H2,1-2H3,(H,20,24)/b19-13+
InChIKeyLSLPFXYDTRHKGL-CPNJWEJPSA-N
MW369.45 g/mol
LogP3.19
Rot. Bonds7

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide (PubChem CID 5443916) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
PubChem CID5443916
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccco2)nnc1-c1ccccc1
InChIInChI=1S/C18H19N5O2S/c1-3-23-17(14-8-5-4-6-9-14)21-22-18(23)26-12-16(24)20-19-13(2)15-10-7-11-25-15/h4-11H,3,12H2,1-2H3,(H,20,24)/b19-13+
InChIKeyLSLPFXYDTRHKGL-CPNJWEJPSA-N
XLogP3.19
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide (CID 5443916) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C(\C)c2ccco2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
The InChIKey is LSLPFXYDTRHKGL-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-3-23-17(14-8-5-4-6-9-14)21-22-18(23)26-12-16(24)20-19-13(2)15-10-7-11-25-15/h4-11H,3,12H2,1-2H3,(H,20,24)/b19-13+.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide has a molecular weight of 369.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 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-(furan-2-yl)ethylideneamino]acetamide is sourced from PubChem (CID 5443916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).