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

C26H24ClN5O3S — CID 6867271

IUPAC2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C26H24ClN5O3S/c1-17-4-6-18(7-5-17)25-30-31-26(32(25)21-11-9-20(27)10-12-21)36-16-24(33)29-28-15-19-8-13-22(34-2)14-23(19)35-3/h4-15H,16H2,1-3H3,(H,29,33)/b28-15+
InChIKeyXTSOKACQEPWAHF-RWPZCVJISA-N
MW522.03 g/mol
LogP5.16
Rot. Bonds9

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

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6867271) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID6867271
Molecular FormulaC26H24ClN5O3S
Molecular Weight522.03 g/mol
Exact Mass521.13
IUPAC Name2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C26H24ClN5O3S/c1-17-4-6-18(7-5-17)25-30-31-26(32(25)21-11-9-20(27)10-12-21)36-16-24(33)29-28-15-19-8-13-22(34-2)14-23(19)35-3/h4-15H,16H2,1-3H3,(H,29,33)/b28-15+
InChIKeyXTSOKACQEPWAHF-RWPZCVJISA-N
XLogP5.16
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6868551
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6887063
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6884845
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6869619
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1391162
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6868621
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6868095
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6862855
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6887376
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
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 6072385

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide (CID 6867271) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is XTSOKACQEPWAHF-RWPZCVJISA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c1-17-4-6-18(7-5-17)25-30-31-26(32(25)21-11-9-20(27)10-12-21)36-16-24(33)29-28-15-19-8-13-22(34-2)14-23(19)35-3/h4-15H,16H2,1-3H3,(H,29,33)/b28-15+.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 522.03 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6867271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).