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

C29H38ClFN4OS — CID 5144503

IUPACN-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C29H38ClFN4OS/c1-3-4-5-6-7-8-9-10-11-12-28(36)32-20-27-33-34-29(37-21-23-14-17-25(31)18-15-23)35(27)26-19-24(30)16-13-22(26)2/h13-19H,3-12,20-21H2,1-2H3,(H,32,36)
InChIKeyBLLBQQBPCKKLCC-UHFFFAOYSA-N
MW545.17 g/mol
LogP8.20
Rot. Bonds16

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

N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide (PubChem CID 5144503) has the molecular formula C29H38ClFN4OS and a molecular weight of 545.17 g/mol. Its IUPAC name is N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide
PubChem CID5144503
Molecular FormulaC29H38ClFN4OS
Molecular Weight545.17 g/mol
Exact Mass544.24
IUPAC NameN-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C29H38ClFN4OS/c1-3-4-5-6-7-8-9-10-11-12-28(36)32-20-27-33-34-29(37-21-23-14-17-25(31)18-15-23)35(27)26-19-24(30)16-13-22(26)2/h13-19H,3-12,20-21H2,1-2H3,(H,32,36)
InChIKeyBLLBQQBPCKKLCC-UHFFFAOYSA-N
XLogP8.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.17
LogP ≤ 58.20
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-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 42746488
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 42746392
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
CID 42746748
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746564
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide
CID 4689140
1-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 42746993
1-(3-chloro-4-methylphenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42746998
1-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 4001343
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
CID 3413016
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 42746574
4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4648197

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide?
The IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide (CID 5144503) is N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide.
What is the SMILES notation for N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide?
The canonical SMILES for N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide is CCCCCCCCCCCC(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide?
The InChIKey is BLLBQQBPCKKLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4OS/c1-3-4-5-6-7-8-9-10-11-12-28(36)32-20-27-33-34-29(37-21-23-14-17-25(31)18-15-23)35(27)26-19-24(30)16-13-22(26)2/h13-19H,3-12,20-21H2,1-2H3,(H,32,36).
What are the key properties of N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide?
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide has a molecular weight of 545.17 g/mol, XLogP of 8.20, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide is sourced from PubChem (CID 5144503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).