2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide

C24H20FN5OS — CID 16556141

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1F
InChIInChI=1S/C24H20FN5OS/c1-17(20-14-8-9-15-21(20)25)26-27-22(31)16-32-24-29-28-23(18-10-4-2-5-11-18)30(24)19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,27,31)/b26-17+
InChIKeyCQBPTQTUSIAPEZ-YZSQISJMSA-N
MW445.52 g/mol
LogP4.71
Rot. Bonds7

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide (PubChem CID 16556141) has the molecular formula C24H20FN5OS and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide
PubChem CID16556141
Molecular FormulaC24H20FN5OS
Molecular Weight445.52 g/mol
Exact Mass445.14
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1F
InChIInChI=1S/C24H20FN5OS/c1-17(20-14-8-9-15-21(20)25)26-27-22(31)16-32-24-29-28-23(18-10-4-2-5-11-18)30(24)19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,27,31)/b26-17+
InChIKeyCQBPTQTUSIAPEZ-YZSQISJMSA-N
XLogP4.71
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide
CID 1354703
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide
CID 3780413
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 4783967
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135922078
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6374018
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 3944007
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 3787047
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6370792
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4505353
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3624861
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]acetamide
CID 6066974
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 98144671

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide (CID 16556141) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide is C/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1F.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide?
The InChIKey is CQBPTQTUSIAPEZ-YZSQISJMSA-N. The full InChI is InChI=1S/C24H20FN5OS/c1-17(20-14-8-9-15-21(20)25)26-27-22(31)16-32-24-29-28-23(18-10-4-2-5-11-18)30(24)19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,27,31)/b26-17+.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide has a molecular weight of 445.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 16556141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).