1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea

C30H36ClN5OS — CID 42660187

About 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea

1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 42660187) has the molecular formula C30H36ClN5OS and a molecular weight of 550.17 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea
• PubChem CID: 42660187
• Molecular Formula: C30H36ClN5OS
• Molecular Weight: 550.17 g/mol
• Exact Mass: 549.23
• IUPAC Name: 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea
• SMILES: Cc1ccccc1CSc1nnc(C(C)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C30H36ClN5OS/c1-18-6-4-5-7-24(18)17-38-29-35-34-27(36(29)26-13-25(31)9-8-19(26)2)20(3)32-28(37)33-30-14-21-10-22(15-30)12-23(11-21)16-30/h4-9,13,20-23H,10-12,14-17H2,1-3H3,(H2,32,33,37)
• InChIKey: MCBJNYVHYQGNLV-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.17
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea (CID 42660187) is 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea is Cc1ccccc1CSc1nnc(C(C)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1-c1cc(Cl)ccc1C.

What is the InChIKey of 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea?

The InChIKey is MCBJNYVHYQGNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5OS/c1-18-6-4-5-7-24(18)17-38-29-35-34-27(36(29)26-13-25(31)9-8-19(26)2)20(3)32-28(37)33-30-14-21-10-22(15-30)12-23(11-21)16-30/h4-9,13,20-23H,10-12,14-17H2,1-3H3,(H2,32,33,37).

What are the key properties of 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea?

1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 550.17 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 42660187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).