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

C28H30N4OS — CID 4037714

IUPACN-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N4OS/c1-3-4-8-22-13-15-24(16-14-22)27(33)29-19-26-30-31-28(34-20-23-9-6-5-7-10-23)32(26)25-17-11-21(2)12-18-25/h5-7,9-18H,3-4,8,19-20H2,1-2H3,(H,29,33)
InChIKeyNNEMAZCOLFYMGZ-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.14
Rot. Bonds10

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

N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide (PubChem CID 4037714) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
PubChem CID4037714
Molecular FormulaC28H30N4OS
Molecular Weight470.64 g/mol
Exact Mass470.21
IUPAC NameN-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N4OS/c1-3-4-8-22-13-15-24(16-14-22)27(33)29-19-26-30-31-28(34-20-23-9-6-5-7-10-23)32(26)25-17-11-21(2)12-18-25/h5-7,9-18H,3-4,8,19-20H2,1-2H3,(H,29,33)
InChIKeyNNEMAZCOLFYMGZ-UHFFFAOYSA-N
XLogP6.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194
4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4007113
4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 5178185
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 3612970
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3964962
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
ethyl 4-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]benzoate
CID 42659232
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 5097229
4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4648197
4-butyl-N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4013370

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide (CID 4037714) is N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide is CCCCc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide?
The InChIKey is NNEMAZCOLFYMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c1-3-4-8-22-13-15-24(16-14-22)27(33)29-19-26-30-31-28(34-20-23-9-6-5-7-10-23)32(26)25-17-11-21(2)12-18-25/h5-7,9-18H,3-4,8,19-20H2,1-2H3,(H,29,33).
What are the key properties of N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide?
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide has a molecular weight of 470.64 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide is sourced from PubChem (CID 4037714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).