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

C28H28Cl2N4O2S — CID 4312173

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

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide (PubChem CID 4312173) has the molecular formula C28H28Cl2N4O2S and a molecular weight of 555.53 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide
• PubChem CID: 4312173
• Molecular Formula: C28H28Cl2N4O2S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide
• SMILES: CCCCOc1ccc(C(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)cc1
• InChI: InChI=1S/C28H28Cl2N4O2S/c1-3-4-16-36-23-13-10-21(11-14-23)27(35)31-19(2)26-32-33-28(37-18-20-8-6-5-7-9-20)34(26)25-17-22(29)12-15-24(25)30/h5-15,17,19H,3-4,16,18H2,1-2H3,(H,31,35)
• InChIKey: NTTGLECCKTYFSA-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide (CID 4312173) is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide.

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

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)cc1.

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

The InChIKey is NTTGLECCKTYFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2S/c1-3-4-16-36-23-13-10-21(11-14-23)27(35)31-19(2)26-32-33-28(37-18-20-8-6-5-7-9-20)34(26)25-17-22(29)12-15-24(25)30/h5-15,17,19H,3-4,16,18H2,1-2H3,(H,31,35).

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

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide has a molecular weight of 555.53 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide is sourced from PubChem (CID 4312173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).