2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide

C22H18ClN5O2S — CID 5457415

IUPAC2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1
InChIInChI=1S/C22H18ClN5O2S/c1-15-7-12-19(30-15)13-24-25-20(29)14-31-22-27-26-21(16-8-10-17(23)11-9-16)28(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,29)/b24-13-
InChIKeyZIHLWYLAJLXAPR-CFRMEGHHSA-N
MW451.94 g/mol
LogP4.73
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide (PubChem CID 5457415) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
PubChem CID5457415
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1
InChIInChI=1S/C22H18ClN5O2S/c1-15-7-12-19(30-15)13-24-25-20(29)14-31-22-27-26-21(16-8-10-17(23)11-9-16)28(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,29)/b24-13-
InChIKeyZIHLWYLAJLXAPR-CFRMEGHHSA-N
XLogP4.73
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.73
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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Related Compounds

N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6130348
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135446803
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6888016
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
CID 1243158
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6891869
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-pentoxyphenyl)methylideneamino]acetamide
CID 3709783
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135716255
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6887853
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
CID 6885971
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 1414553

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide (CID 5457415) is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide is Cc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide?
The InChIKey is ZIHLWYLAJLXAPR-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-15-7-12-19(30-15)13-24-25-20(29)14-31-22-27-26-21(16-8-10-17(23)11-9-16)28(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,29)/b24-13-.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide?
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide has a molecular weight of 451.94 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 5457415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).