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

C23H22BrClFN5OS — CID 6891864

IUPACN-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)N/N=C/c1cc(Br)ccc1F
InChIInChI=1S/C23H22BrClFN5OS/c24-17-8-11-20(26)16(12-17)13-27-28-21(32)14-33-23-30-29-22(15-6-9-18(25)10-7-15)31(23)19-4-2-1-3-5-19/h6-13,19H,1-5,14H2,(H,28,32)/b27-13+
InChIKeyULTBZVWZYXQSGL-UVHMKAGCSA-N
MW550.89 g/mol
LogP6.25
Rot. Bonds7

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

N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6891864) has the molecular formula C23H22BrClFN5OS and a molecular weight of 550.89 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6891864
Molecular FormulaC23H22BrClFN5OS
Molecular Weight550.89 g/mol
Exact Mass549.04
IUPAC NameN-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)N/N=C/c1cc(Br)ccc1F
InChIInChI=1S/C23H22BrClFN5OS/c24-17-8-11-20(26)16(12-17)13-27-28-21(32)14-33-23-30-29-22(15-6-9-18(25)10-7-15)31(23)19-4-2-1-3-5-19/h6-13,19H,1-5,14H2,(H,28,32)/b27-13+
InChIKeyULTBZVWZYXQSGL-UVHMKAGCSA-N
XLogP6.25
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 56.25
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 N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]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-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6862558
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 3791139
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4655669
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2390190
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3290475
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 3628381
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 5225715
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-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
CID 3768721
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6887853
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135630589
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3347750

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6891864) is N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)N/N=C/c1cc(Br)ccc1F.
What is the InChIKey of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ULTBZVWZYXQSGL-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H22BrClFN5OS/c24-17-8-11-20(26)16(12-17)13-27-28-21(32)14-33-23-30-29-22(15-6-9-18(25)10-7-15)31(23)19-4-2-1-3-5-19/h6-13,19H,1-5,14H2,(H,28,32)/b27-13+.
What are the key properties of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 550.89 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6891864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).