1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea

C28H29Cl2N5OS — CID 42747040

About 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea

1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea (PubChem CID 42747040) has the molecular formula C28H29Cl2N5OS and a molecular weight of 554.55 g/mol. Its IUPAC name is 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea.

Molecular Properties

• Compound Name: 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea
• PubChem CID: 42747040
• Molecular Formula: C28H29Cl2N5OS
• Molecular Weight: 554.55 g/mol
• Exact Mass: 553.15
• IUPAC Name: 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea
• SMILES: CC(C)(C)NC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H29Cl2N5OS/c1-28(2,3)32-26(36)31-23(16-19-10-6-4-7-11-19)25-33-34-27(37-18-20-12-8-5-9-13-20)35(25)24-15-14-21(29)17-22(24)30/h4-15,17,23H,16,18H2,1-3H3,(H2,31,32,36)
• InChIKey: JRVNJEZMEJBFFF-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea (CID 42747040) is 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea.

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

The canonical SMILES for 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea is CC(C)(C)NC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl.

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

The InChIKey is JRVNJEZMEJBFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5OS/c1-28(2,3)32-26(36)31-23(16-19-10-6-4-7-11-19)25-33-34-27(37-18-20-12-8-5-9-13-20)35(25)24-15-14-21(29)17-22(24)30/h4-15,17,23H,16,18H2,1-3H3,(H2,31,32,36).

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

1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea has a molecular weight of 554.55 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea is sourced from PubChem (CID 42747040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).