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

C23H16Cl2FN5OS — CID 6887853

IUPAC2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1F
InChIInChI=1S/C23H16Cl2FN5OS/c24-17-7-5-15(6-8-17)22-29-30-23(31(22)19-11-9-18(25)10-12-19)33-14-21(32)28-27-13-16-3-1-2-4-20(16)26/h1-13H,14H2,(H,28,32)/b27-13+
InChIKeyVHDFFPKPKPNMOR-UVHMKAGCSA-N
MW500.39 g/mol
LogP5.62
Rot. Bonds7

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

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide (PubChem CID 6887853) has the molecular formula C23H16Cl2FN5OS and a molecular weight of 500.39 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
PubChem CID6887853
Molecular FormulaC23H16Cl2FN5OS
Molecular Weight500.39 g/mol
Exact Mass499.04
IUPAC Name2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1F
InChIInChI=1S/C23H16Cl2FN5OS/c24-17-7-5-15(6-8-17)22-29-30-23(31(22)19-11-9-18(25)10-12-19)33-14-21(32)28-27-13-16-3-1-2-4-20(16)26/h1-13H,14H2,(H,28,32)/b27-13+
InChIKeyVHDFFPKPKPNMOR-UVHMKAGCSA-N
XLogP5.62
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 55.62
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'}

Analyze 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]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-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135716255
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135446803
N-[(E)-(2-fluorophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6868370
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135642047
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
N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6863132
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135642413
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6887376
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642372
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 5225715
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
CID 1243158

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide (CID 6887853) is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1F.
What is the InChIKey of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
The InChIKey is VHDFFPKPKPNMOR-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H16Cl2FN5OS/c24-17-7-5-15(6-8-17)22-29-30-23(31(22)19-11-9-18(25)10-12-19)33-14-21(32)28-27-13-16-3-1-2-4-20(16)26/h1-13H,14H2,(H,28,32)/b27-13+.
What are the key properties of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide has a molecular weight of 500.39 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6887853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).