3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide

C27H34N4OS — CID 5133381

About 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide

3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide (PubChem CID 5133381) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
• PubChem CID: 5133381
• Molecular Formula: C27H34N4OS
• Molecular Weight: 462.66 g/mol
• Exact Mass: 462.25
• IUPAC Name: 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
• SMILES: Cc1ccc(-n2c(SCc3ccccc3C)nnc2C(C)NC(=O)CCC2CCCC2)cc1
• InChI: InChI=1S/C27H34N4OS/c1-19-12-15-24(16-13-19)31-26(21(3)28-25(32)17-14-22-9-5-6-10-22)29-30-27(31)33-18-23-11-7-4-8-20(23)2/h4,7-8,11-13,15-16,21-22H,5-6,9-10,14,17-18H2,1-3H3,(H,28,32)
• InChIKey: OHVHIHNXGPYVBM-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide?

The IUPAC name of 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide (CID 5133381) is 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide?

The canonical SMILES for 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide is Cc1ccc(-n2c(SCc3ccccc3C)nnc2C(C)NC(=O)CCC2CCCC2)cc1.

What is the InChIKey of 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide?

The InChIKey is OHVHIHNXGPYVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-19-12-15-24(16-13-19)31-26(21(3)28-25(32)17-14-22-9-5-6-10-22)29-30-27(31)33-18-23-11-7-4-8-20(23)2/h4,7-8,11-13,15-16,21-22H,5-6,9-10,14,17-18H2,1-3H3,(H,28,32).

What are the key properties of 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide?

3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide has a molecular weight of 462.66 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide is sourced from PubChem (CID 5133381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).