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

C24H28Cl2N4OS — CID 4689140

IUPACN-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide
SMILESCCCCCCC(=O)NCc1nnc(SCc2cccc(C)c2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H28Cl2N4OS/c1-3-4-5-6-10-23(31)27-15-22-28-29-24(32-16-18-9-7-8-17(2)13-18)30(22)21-14-19(25)11-12-20(21)26/h7-9,11-14H,3-6,10,15-16H2,1-2H3,(H,27,31)
InChIKeyDZNABKJPJTUISC-UHFFFAOYSA-N
MW491.49 g/mol
LogP6.76
Rot. Bonds11

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

N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide (PubChem CID 4689140) has the molecular formula C24H28Cl2N4OS and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide.

Molecular Properties

Compound NameN-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide
PubChem CID4689140
Molecular FormulaC24H28Cl2N4OS
Molecular Weight491.49 g/mol
Exact Mass490.14
IUPAC NameN-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide
SMILESCCCCCCC(=O)NCc1nnc(SCc2cccc(C)c2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H28Cl2N4OS/c1-3-4-5-6-10-23(31)27-15-22-28-29-24(32-16-18-9-7-8-17(2)13-18)30(22)21-14-19(25)11-12-20(21)26/h7-9,11-14H,3-6,10,15-16H2,1-2H3,(H,27,31)
InChIKeyDZNABKJPJTUISC-UHFFFAOYSA-N
XLogP6.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide
CID 42746497
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 42746392
3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3571265
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 5144503
1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
1-(3-chloro-4-fluorophenyl)-3-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42659315
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 4654317
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 42746488
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide
CID 3903087
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide
CID 5211378

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide?
The IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide (CID 4689140) is N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide.
What is the SMILES notation for N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide?
The canonical SMILES for N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide is CCCCCCC(=O)NCc1nnc(SCc2cccc(C)c2)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide?
The InChIKey is DZNABKJPJTUISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4OS/c1-3-4-5-6-10-23(31)27-15-22-28-29-24(32-16-18-9-7-8-17(2)13-18)30(22)21-14-19(25)11-12-20(21)26/h7-9,11-14H,3-6,10,15-16H2,1-2H3,(H,27,31).
What are the key properties of N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide?
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide has a molecular weight of 491.49 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide is sourced from PubChem (CID 4689140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).