N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide

C21H22Cl2N4OS — CID 42746351

IUPACN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N4OS/c1-21(2,3)19(28)24-12-18-25-26-20(29-13-14-7-5-4-6-8-14)27(18)17-10-9-15(22)11-16(17)23/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeyTWACSPUZJIWAAH-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.53
Rot. Bonds6

About N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 42746351) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide
PubChem CID42746351
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC NameN-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N4OS/c1-21(2,3)19(28)24-12-18-25-26-20(29-13-14-7-5-4-6-8-14)27(18)17-10-9-15(22)11-16(17)23/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeyTWACSPUZJIWAAH-UHFFFAOYSA-N
XLogP5.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 42746354
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 42746392
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42746379
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 3612970
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746427
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 4041434
N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 42756201

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide (CID 42746351) is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is TWACSPUZJIWAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4OS/c1-21(2,3)19(28)24-12-18-25-26-20(29-13-14-7-5-4-6-8-14)27(18)17-10-9-15(22)11-16(17)23/h4-11H,12-13H2,1-3H3,(H,24,28).
What are the key properties of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide?
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 449.41 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 42746351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).