(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide

C19H26N4OS — CID 40938120

About (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide

(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 40938120) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
• PubChem CID: 40938120
• Molecular Formula: C19H26N4OS
• Molecular Weight: 358.51 g/mol
• Exact Mass: 358.18
• IUPAC Name: (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
• SMILES: Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(C)n1C1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-13-9-7-8-12-17(13)20-18(24)14(2)25-19-22-21-15(3)23(19)16-10-5-4-6-11-16/h7-9,12,14,16H,4-6,10-11H2,1-3H3,(H,20,24)/t14-/m0/s1
• InChIKey: VQDDFDWPEGTAFJ-AWEZNQCLSA-N
• XLogP: 4.52
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.51
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide (CID 40938120) is (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide.

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

The canonical SMILES for (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(C)n1C1CCCCC1.

What is the InChIKey of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide?

The InChIKey is VQDDFDWPEGTAFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-13-9-7-8-12-17(13)20-18(24)14(2)25-19-22-21-15(3)23(19)16-10-5-4-6-11-16/h7-9,12,14,16H,4-6,10-11H2,1-3H3,(H,20,24)/t14-/m0/s1.

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

(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 358.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 40938120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).