N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide

C28H28Cl2N4OS — CID 42745969

About N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide (PubChem CID 42745969) has the molecular formula C28H28Cl2N4OS and a molecular weight of 539.53 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide
• PubChem CID: 42745969
• Molecular Formula: C28H28Cl2N4OS
• Molecular Weight: 539.53 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide
• SMILES: CC(NC(=O)c1ccc(C(C)(C)C)cc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H28Cl2N4OS/c1-18(31-26(35)20-10-12-21(13-11-20)28(2,3)4)25-32-33-27(36-17-19-8-6-5-7-9-19)34(25)24-15-14-22(29)16-23(24)30/h5-16,18H,17H2,1-4H3,(H,31,35)
• InChIKey: OHVXJPDNXXAPPT-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide?

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide (CID 42745969) is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide is CC(NC(=O)c1ccc(C(C)(C)C)cc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide?

The InChIKey is OHVXJPDNXXAPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4OS/c1-18(31-26(35)20-10-12-21(13-11-20)28(2,3)4)25-32-33-27(36-17-19-8-6-5-7-9-19)34(25)24-15-14-22(29)16-23(24)30/h5-16,18H,17H2,1-4H3,(H,31,35).

What are the key properties of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide?

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide has a molecular weight of 539.53 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide is sourced from PubChem (CID 42745969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).