3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C24H33N7O2S — CID 24572128

About 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 24572128) has the molecular formula C24H33N7O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 24572128
• Molecular Formula: C24H33N7O2S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.24
• IUPAC Name: 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
• SMILES: Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1nnc(CCC(N)=O)n1CC(C)C
• InChI: InChI=1S/C24H33N7O2S/c1-16(2)13-30-22(11-10-21(25)32)27-28-24(30)34-15-23(33)26-12-20-17(3)29-31(18(20)4)14-19-8-6-5-7-9-19/h5-9,16H,10-15H2,1-4H3,(H2,25,32)(H,26,33)
• InChIKey: XLZFKTUFIYOZCQ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 24572128) is 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

What is the SMILES notation for 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?

The canonical SMILES for 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1nnc(CCC(N)=O)n1CC(C)C.

What is the InChIKey of 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?

The InChIKey is XLZFKTUFIYOZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2S/c1-16(2)13-30-22(11-10-21(25)32)27-28-24(30)34-15-23(33)26-12-20-17(3)29-31(18(20)4)14-19-8-6-5-7-9-19/h5-9,16H,10-15H2,1-4H3,(H2,25,32)(H,26,33).

What are the key properties of 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?

3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 483.64 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 24572128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).