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

C25H21BrClN5O2S — CID 6868621

IUPACN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H21BrClN5O2S/c1-16-3-5-17(6-4-16)24-30-31-25(32(24)21-10-8-20(27)9-11-21)35-15-23(33)29-28-14-18-13-19(26)7-12-22(18)34-2/h3-14H,15H2,1-2H3,(H,29,33)/b28-14+
InChIKeyRNUTXHIDISADDX-CCVNUDIWSA-N
MW570.90 g/mol
LogP5.91
Rot. Bonds8

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

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6868621) has the molecular formula C25H21BrClN5O2S and a molecular weight of 570.90 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6868621
Molecular FormulaC25H21BrClN5O2S
Molecular Weight570.90 g/mol
Exact Mass569.03
IUPAC NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H21BrClN5O2S/c1-16-3-5-17(6-4-16)24-30-31-25(32(24)21-10-8-20(27)9-11-21)35-15-23(33)29-28-14-18-13-19(26)7-12-22(18)34-2/h3-14H,15H2,1-2H3,(H,29,33)/b28-14+
InChIKeyRNUTXHIDISADDX-CCVNUDIWSA-N
XLogP5.91
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 55.91
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

N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6134478
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6868095
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6867271
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1391162
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6869619
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)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6893694
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 5225715
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
CID 6887297
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136757812
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6865964
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6869640

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6868621) is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RNUTXHIDISADDX-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H21BrClN5O2S/c1-16-3-5-17(6-4-16)24-30-31-25(32(24)21-10-8-20(27)9-11-21)35-15-23(33)29-28-14-18-13-19(26)7-12-22(18)34-2/h3-14H,15H2,1-2H3,(H,29,33)/b28-14+.
What are the key properties of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 570.90 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6868621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).