[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate

C24H19Cl2N5OS — CID 6506060

IUPAC[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate
SMILESCC(=O)/C(=N/Nc1cccc(C)c1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C24H19Cl2N5OS/c1-15-7-6-8-18(13-15)27-29-23(16(2)32)33-24-30-28-22(20-12-11-17(25)14-21(20)26)31(24)19-9-4-3-5-10-19/h3-14,27H,1-2H3/b29-23-
InChIKeyUXAZNYJFYAVYNV-FAJYDZGRSA-N
MW496.42 g/mol
LogP6.66
Rot. Bonds6

About [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate

[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate (PubChem CID 6506060) has the molecular formula C24H19Cl2N5OS and a molecular weight of 496.42 g/mol. Its IUPAC name is [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate.

Molecular Properties

Compound Name[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate
PubChem CID6506060
Molecular FormulaC24H19Cl2N5OS
Molecular Weight496.42 g/mol
Exact Mass495.07
IUPAC Name[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate
SMILESCC(=O)/C(=N/Nc1cccc(C)c1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C24H19Cl2N5OS/c1-15-7-6-8-18(13-15)27-29-23(16(2)32)33-24-30-28-22(20-12-11-17(25)14-21(20)26)31(24)19-9-4-3-5-10-19/h3-14,27H,1-2H3/b29-23-
InChIKeyUXAZNYJFYAVYNV-FAJYDZGRSA-N
XLogP6.66
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate 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

[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate
CID 6506095
ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6506707
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 112766677
(1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate
CID 6506626
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 24565473
ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate
CID 6375442
ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate
CID 6506644
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 55487063
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 41232336
N-(3-bromophenyl)-2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042290
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
CID 112792869

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate?
The IUPAC name of [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate (CID 6506060) is [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate.
What is the SMILES notation for [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate?
The canonical SMILES for [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate is CC(=O)/C(=N/Nc1cccc(C)c1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1.
What is the InChIKey of [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate?
The InChIKey is UXAZNYJFYAVYNV-FAJYDZGRSA-N. The full InChI is InChI=1S/C24H19Cl2N5OS/c1-15-7-6-8-18(13-15)27-29-23(16(2)32)33-24-30-28-22(20-12-11-17(25)14-21(20)26)31(24)19-9-4-3-5-10-19/h3-14,27H,1-2H3/b29-23-.
What are the key properties of [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate?
[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate has a molecular weight of 496.42 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-(3-methylanilino)-2-oxopropanimidothioate is sourced from PubChem (CID 6506060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).