(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C21H19N5OS2 — CID 40990794

About (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 40990794) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 40990794
• Molecular Formula: C21H19N5OS2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.10
• IUPAC Name: (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1csc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)n1
• InChI: InChI=1S/C21H19N5OS2/c1-14-13-28-20(22-14)23-19(27)15(2)29-21-25-24-18(16-9-5-3-6-10-16)26(21)17-11-7-4-8-12-17/h3-13,15H,1-2H3,(H,22,23,27)/t15-/m1/s1
• InChIKey: RTHKTNPAOQDTOK-OAHLLOKOSA-N
• XLogP: 4.82
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 40990794) is (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is Cc1csc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)n1.

What is the InChIKey of (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is RTHKTNPAOQDTOK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-14-13-28-20(22-14)23-19(27)15(2)29-21-25-24-18(16-9-5-3-6-10-16)26(21)17-11-7-4-8-12-17/h3-13,15H,1-2H3,(H,22,23,27)/t15-/m1/s1.

What are the key properties of (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 421.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 40990794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).