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

C24H20ClN5O2S — CID 6888016

IUPAC2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClN5O2S/c1-32-21-13-7-17(8-14-21)15-26-27-22(31)16-33-24-29-28-23(18-5-3-2-4-6-18)30(24)20-11-9-19(25)10-12-20/h2-15H,16H2,1H3,(H,27,31)/b26-15+
InChIKeyIVLGHAAZKHINNZ-CVKSISIWSA-N
MW477.98 g/mol
LogP4.84
Rot. Bonds8

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6888016) has the molecular formula C24H20ClN5O2S and a molecular weight of 477.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
PubChem CID6888016
Molecular FormulaC24H20ClN5O2S
Molecular Weight477.98 g/mol
Exact Mass477.10
IUPAC Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClN5O2S/c1-32-21-13-7-17(8-14-21)15-26-27-22(31)16-33-24-29-28-23(18-5-3-2-4-6-18)30(24)20-11-9-19(25)10-12-20/h2-15H,16H2,1H3,(H,27,31)/b26-15+
InChIKeyIVLGHAAZKHINNZ-CVKSISIWSA-N
XLogP4.84
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.98
LogP ≤ 54.84
H-Bond Donors ≤ 51
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

4-[[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 1401780
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6878757
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6862959
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-pentoxyphenyl)methylideneamino]acetamide
CID 3709783
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6872291
4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6879124
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6866371
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6891869
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6886158
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6893694
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1414887

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (CID 6888016) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is IVLGHAAZKHINNZ-CVKSISIWSA-N. The full InChI is InChI=1S/C24H20ClN5O2S/c1-32-21-13-7-17(8-14-21)15-26-27-22(31)16-33-24-29-28-23(18-5-3-2-4-6-18)30(24)20-11-9-19(25)10-12-20/h2-15H,16H2,1H3,(H,27,31)/b26-15+.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 477.98 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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)-(4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6888016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).