N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide

C24H22ClN5O4S2 — CID 42747171

IUPACN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide
SMILESCc1cccc(CSc2nnc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C24H22ClN5O4S2/c1-16-4-3-5-18(12-16)15-35-24-28-27-23(29(24)22-13-19(25)7-6-17(22)2)14-26-36(33,34)21-10-8-20(9-11-21)30(31)32/h3-13,26H,14-15H2,1-2H3
InChIKeyGLWFACKDBPUEKU-UHFFFAOYSA-N
MW544.06 g/mol
LogP5.22
Rot. Bonds9

About N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide

N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 42747171) has the molecular formula C24H22ClN5O4S2 and a molecular weight of 544.06 g/mol. Its IUPAC name is N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide
PubChem CID42747171
Molecular FormulaC24H22ClN5O4S2
Molecular Weight544.06 g/mol
Exact Mass543.08
IUPAC NameN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide
SMILESCc1cccc(CSc2nnc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C24H22ClN5O4S2/c1-16-4-3-5-18(12-16)15-35-24-28-27-23(29(24)22-13-19(25)7-6-17(22)2)14-26-36(33,34)21-10-8-20(9-11-21)30(31)32/h3-13,26H,14-15H2,1-2H3
InChIKeyGLWFACKDBPUEKU-UHFFFAOYSA-N
XLogP5.22
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.06
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 42746589
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide
CID 42747155
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
CID 5149735
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587
2-chloro-N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 46117799
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2419849
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 42746455
N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide
CID 42659372
1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 4570566
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide (CID 42747171) is N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide is Cc1cccc(CSc2nnc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cc(Cl)ccc2C)c1.
What is the InChIKey of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is GLWFACKDBPUEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4S2/c1-16-4-3-5-18(12-16)15-35-24-28-27-23(29(24)22-13-19(25)7-6-17(22)2)14-26-36(33,34)21-10-8-20(9-11-21)30(31)32/h3-13,26H,14-15H2,1-2H3.
What are the key properties of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide?
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide has a molecular weight of 544.06 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 42747171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).