2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide

C25H30N6OS — CID 51653651

IUPAC2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)N/N=C3\CCCC[C@H]3C)n2-c2ccccc2)cc1
InChIInChI=1S/C25H30N6OS/c1-18-12-14-20(15-13-18)26-16-23-28-30-25(31(23)21-9-4-3-5-10-21)33-17-24(32)29-27-22-11-7-6-8-19(22)2/h3-5,9-10,12-15,19,26H,6-8,11,16-17H2,1-2H3,(H,29,32)/b27-22+/t19-/m1/s1
InChIKeyGYGXCXLBIGWHCU-XIGQRACRSA-N
MW462.62 g/mol
LogP4.96
Rot. Bonds8

About 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide

2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide (PubChem CID 51653651) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide
PubChem CID51653651
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)N/N=C3\CCCC[C@H]3C)n2-c2ccccc2)cc1
InChIInChI=1S/C25H30N6OS/c1-18-12-14-20(15-13-18)26-16-23-28-30-25(31(23)21-9-4-3-5-10-21)33-17-24(32)29-27-22-11-7-6-8-19(22)2/h3-5,9-10,12-15,19,26H,6-8,11,16-17H2,1-2H3,(H,29,32)/b27-22+/t19-/m1/s1
InChIKeyGYGXCXLBIGWHCU-XIGQRACRSA-N
XLogP4.96
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.96
H-Bond Donors ≤ 52
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'}

Analyze 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]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

(2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide
CID 51529303
N-benzyl-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047753
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1170273
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147403
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143158
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3138536
2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide
CID 5119546
N-(furan-2-ylmethyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047759
N-(3-cyanophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337298
2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 35395876
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1170386

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide?
The IUPAC name of 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide (CID 51653651) is 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide.
What is the SMILES notation for 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide?
The canonical SMILES for 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide is Cc1ccc(NCc2nnc(SCC(=O)N/N=C3\CCCC[C@H]3C)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide?
The InChIKey is GYGXCXLBIGWHCU-XIGQRACRSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-18-12-14-20(15-13-18)26-16-23-28-30-25(31(23)21-9-4-3-5-10-21)33-17-24(32)29-27-22-11-7-6-8-19(22)2/h3-5,9-10,12-15,19,26H,6-8,11,16-17H2,1-2H3,(H,29,32)/b27-22+/t19-/m1/s1.
What are the key properties of 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide?
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide has a molecular weight of 462.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide is sourced from PubChem (CID 51653651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).