N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide

C28H30N4OS — CID 142257174

IUPACN-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
SMILESCc1cccc(CSc2nnc(CCCC(=O)NCc3ccccc3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C28H30N4OS/c1-21-9-6-13-24(17-21)20-34-28-31-30-26(32(28)25-14-7-10-22(2)18-25)15-8-16-27(33)29-19-23-11-4-3-5-12-23/h3-7,9-14,17-18H,8,15-16,19-20H2,1-2H3,(H,29,33)
InChIKeyTXYFSLGCVCQMIX-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.82
Rot. Bonds10

About N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide

N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide (PubChem CID 142257174) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
PubChem CID142257174
Molecular FormulaC28H30N4OS
Molecular Weight470.64 g/mol
Exact Mass470.21
IUPAC NameN-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
SMILESCc1cccc(CSc2nnc(CCCC(=O)NCc3ccccc3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C28H30N4OS/c1-21-9-6-13-24(17-21)20-34-28-31-30-26(32(28)25-14-7-10-22(2)18-25)15-8-16-27(33)29-19-23-11-4-3-5-12-23/h3-7,9-14,17-18H,8,15-16,19-20H2,1-2H3,(H,29,33)
InChIKeyTXYFSLGCVCQMIX-UHFFFAOYSA-N
XLogP5.82
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 ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856006
5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide
CID 89220869
N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 59856003
3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
CID 10216629
3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
CID 59856155
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
5-[5-[(3,5-dimethylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59856133
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide
CID 10127641
3-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
CID 59856049
5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856170
N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide
CID 161291353
3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 142257378

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide (CID 142257174) is N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide is Cc1cccc(CSc2nnc(CCCC(=O)NCc3ccccc3)n2-c2cccc(C)c2)c1.
What is the InChIKey of N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide?
The InChIKey is TXYFSLGCVCQMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c1-21-9-6-13-24(17-21)20-34-28-31-30-26(32(28)25-14-7-10-22(2)18-25)15-8-16-27(33)29-19-23-11-4-3-5-12-23/h3-7,9-14,17-18H,8,15-16,19-20H2,1-2H3,(H,29,33).
What are the key properties of N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide?
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide has a molecular weight of 470.64 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 142257174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).