(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

C21H26N6OS — CID 7988969

About (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (PubChem CID 7988969) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
• PubChem CID: 7988969
• Molecular Formula: C21H26N6OS
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.19
• IUPAC Name: (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
• SMILES: CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1Cc1ccccc1
• InChI: InChI=1S/C21H26N6OS/c1-14(2)27-18(11-12-22-27)23-20(28)15(3)29-21-25-24-19(17-9-10-17)26(21)13-16-7-5-4-6-8-16/h4-8,11-12,14-15,17H,9-10,13H2,1-3H3,(H,23,28)/t15-/m0/s1
• InChIKey: MHZNXVQSXRLBCA-HNNXBMFYSA-N
• XLogP: 4.10
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

The IUPAC name of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (CID 7988969) is (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

What is the SMILES notation for (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

The canonical SMILES for (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1Cc1ccccc1.

What is the InChIKey of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

The InChIKey is MHZNXVQSXRLBCA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-14(2)27-18(11-12-22-27)23-20(28)15(3)29-21-25-24-19(17-9-10-17)26(21)13-16-7-5-4-6-8-16/h4-8,11-12,14-15,17H,9-10,13H2,1-3H3,(H,23,28)/t15-/m0/s1.

What are the key properties of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide has a molecular weight of 410.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is sourced from PubChem (CID 7988969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).