2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C24H20ClN5O3S — CID 135642413

IUPAC2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C24H20ClN5O3S/c1-33-20-9-5-8-17(22(20)32)14-26-27-21(31)15-34-24-29-28-23(16-6-3-2-4-7-16)30(24)19-12-10-18(25)11-13-19/h2-14,32H,15H2,1H3,(H,27,31)/b26-14+
InChIKeyLUIVSUUAEOAPDZ-VULFUBBASA-N
MW493.98 g/mol
LogP4.54
Rot. Bonds8

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135642413) has the molecular formula C24H20ClN5O3S and a molecular weight of 493.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135642413
Molecular FormulaC24H20ClN5O3S
Molecular Weight493.98 g/mol
Exact Mass493.10
IUPAC Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C24H20ClN5O3S/c1-33-20-9-5-8-17(22(20)32)14-26-27-21(31)15-34-24-29-28-23(16-6-3-2-4-7-16)30(24)19-12-10-18(25)11-13-19/h2-14,32H,15H2,1H3,(H,27,31)/b26-14+
InChIKeyLUIVSUUAEOAPDZ-VULFUBBASA-N
XLogP4.54
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.98
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)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

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642370
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135642323
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6887376
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 136764681
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135641668
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6886158
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135716255
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6882665
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 4509935
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135446803
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 136792673
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6888016

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135642413) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is LUIVSUUAEOAPDZ-VULFUBBASA-N. The full InChI is InChI=1S/C24H20ClN5O3S/c1-33-20-9-5-8-17(22(20)32)14-26-27-21(31)15-34-24-29-28-23(16-6-3-2-4-7-16)30(24)19-12-10-18(25)11-13-19/h2-14,32H,15H2,1H3,(H,27,31)/b26-14+.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 493.98 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135642413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).