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

C25H22N6O3S — CID 1028052

IUPAC2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
SMILESO=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N6O3S/c32-24(29-27-14-18-11-12-21-22(13-18)34-17-33-21)16-35-25-30-28-23(15-26-19-7-3-1-4-8-19)31(25)20-9-5-2-6-10-20/h1-14,26H,15-17H2,(H,29,32)
InChIKeyZPBWBJFBDASEFP-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.85
Rot. Bonds9

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

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide (PubChem CID 1028052) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
PubChem CID1028052
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
SMILESO=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N6O3S/c32-24(29-27-14-18-11-12-21-22(13-18)34-17-33-21)16-35-25-30-28-23(15-26-19-7-3-1-4-8-19)31(25)20-9-5-2-6-10-20/h1-14,26H,15-17H2,(H,29,32)
InChIKeyZPBWBJFBDASEFP-UHFFFAOYSA-N
XLogP3.85
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1225216
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5454837
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6873867
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6873849
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5457244
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 17047875
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135685237
N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5153659
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
2-anilino-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]acetamide
CID 6904248

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide (CID 1028052) is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide is O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide?
The InChIKey is ZPBWBJFBDASEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c32-24(29-27-14-18-11-12-21-22(13-18)34-17-33-21)16-35-25-30-28-23(15-26-19-7-3-1-4-8-19)31(25)20-9-5-2-6-10-20/h1-14,26H,15-17H2,(H,29,32).
What are the key properties of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide?
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide has a molecular weight of 486.56 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1,3-benzodioxol-5-ylmethylideneamino)acetamide is sourced from PubChem (CID 1028052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).