N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H15BrClN5OS — CID 6208453

IUPACN-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)N/N=C\c2cccc(Br)c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H15BrClN5OS/c1-25-17(14-7-2-3-8-15(14)20)23-24-18(25)27-11-16(26)22-21-10-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3,(H,22,26)/b21-10-
InChIKeyWPVFYUYVMRZACO-FBHDLOMBSA-N
MW464.78 g/mol
LogP4.14
Rot. Bonds6

About N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6208453) has the molecular formula C18H15BrClN5OS and a molecular weight of 464.78 g/mol. Its IUPAC name is N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6208453
Molecular FormulaC18H15BrClN5OS
Molecular Weight464.78 g/mol
Exact Mass462.99
IUPAC NameN-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)N/N=C\c2cccc(Br)c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H15BrClN5OS/c1-25-17(14-7-2-3-8-15(14)20)23-24-18(25)27-11-16(26)22-21-10-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3,(H,22,26)/b21-10-
InChIKeyWPVFYUYVMRZACO-FBHDLOMBSA-N
XLogP4.14
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 54.14
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-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-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

N-[(E)-(3-bromophenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884284
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135548495
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6887095
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 136715302
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6869834
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135549802
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5431604
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1307779
N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6861727
2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 6884558
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135650577

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6208453) is N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)N/N=C\c2cccc(Br)c2)nnc1-c1ccccc1Cl.
What is the InChIKey of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WPVFYUYVMRZACO-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H15BrClN5OS/c1-25-17(14-7-2-3-8-15(14)20)23-24-18(25)27-11-16(26)22-21-10-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3,(H,22,26)/b21-10-.
What are the key properties of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.78 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6208453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).