2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide

C22H19N5O2S — CID 69408526

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NN=Cc1ccco1
InChIInChI=1S/C22H19N5O2S/c28-21(25-23-15-19-12-7-13-29-19)16-30-22-26-24-20(14-17-8-3-1-4-9-17)27(22)18-10-5-2-6-11-18/h1-13,15H,14,16H2,(H,25,28)
InChIKeyIRNUTUALVDOCQM-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.69
Rot. Bonds8

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide (PubChem CID 69408526) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
PubChem CID69408526
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NN=Cc1ccco1
InChIInChI=1S/C22H19N5O2S/c28-21(25-23-15-19-12-7-13-29-19)16-30-22-26-24-20(14-17-8-3-1-4-9-17)27(22)18-10-5-2-6-11-18/h1-13,15H,14,16H2,(H,25,28)
InChIKeyIRNUTUALVDOCQM-UHFFFAOYSA-N
XLogP3.69
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.69
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'}

Analyze 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6887688
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 44722362
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1206641
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
CID 24602560
N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870596
N-[(E)-furan-2-ylmethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 5344429
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
N-[(Z)-[(Z)-3-(furan-2-yl)prop-2-enylidene]amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866870

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide (CID 69408526) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NN=Cc1ccco1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide?
The InChIKey is IRNUTUALVDOCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c28-21(25-23-15-19-12-7-13-29-19)16-30-22-26-24-20(14-17-8-3-1-4-9-17)27(22)18-10-5-2-6-11-18/h1-13,15H,14,16H2,(H,25,28).
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide has a molecular weight of 417.49 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide is sourced from PubChem (CID 69408526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).