2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide

C24H21FN6OS — CID 6873867

IUPAC2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C24H21FN6OS/c25-19-13-11-18(12-14-19)15-27-29-23(32)17-33-24-30-28-22(16-26-20-7-3-1-4-8-20)31(24)21-9-5-2-6-10-21/h1-15,26H,16-17H2,(H,29,32)/b27-15+
InChIKeyZHNDSLJVGOCSJC-JFLMPSFJSA-N
MW460.54 g/mol
LogP4.26
Rot. Bonds9

About 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide (PubChem CID 6873867) has the molecular formula C24H21FN6OS and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
PubChem CID6873867
Molecular FormulaC24H21FN6OS
Molecular Weight460.54 g/mol
Exact Mass460.15
IUPAC Name2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C24H21FN6OS/c25-19-13-11-18(12-14-19)15-27-29-23(32)17-33-24-30-28-22(16-26-20-7-3-1-4-8-20)31(24)21-9-5-2-6-10-21/h1-15,26H,16-17H2,(H,29,32)/b27-15+
InChIKeyZHNDSLJVGOCSJC-JFLMPSFJSA-N
XLogP4.26
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
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

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6873849
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
CID 11330070
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1028052
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 17047875
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
CID 11489210
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
N-[4-(dimethylamino)phenyl]-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173389
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135685237
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17337431
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide (CID 6873867) is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide is O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
The InChIKey is ZHNDSLJVGOCSJC-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H21FN6OS/c25-19-13-11-18(12-14-19)15-27-29-23(32)17-33-24-30-28-22(16-26-20-7-3-1-4-8-20)31(24)21-9-5-2-6-10-21/h1-15,26H,16-17H2,(H,29,32)/b27-15+.
What are the key properties of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide has a molecular weight of 460.54 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6873867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).