(2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C26H27N5OS — CID 1432636

About (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 1432636) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 1432636
• Molecular Formula: C26H27N5OS
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.19
• IUPAC Name: (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1CCc1ccccc1
• InChI: InChI=1S/C26H27N5OS/c1-18-8-7-9-19(2)23(18)28-25(32)20(3)33-26-30-29-24(22-12-15-27-16-13-22)31(26)17-14-21-10-5-4-6-11-21/h4-13,15-16,20H,14,17H2,1-3H3,(H,28,32)/t20-/m1/s1
• InChIKey: BNBKNLJOWRMKRF-HXUWFJFHSA-N
• XLogP: 5.32
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 1432636) is (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1CCc1ccccc1.

What is the InChIKey of (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is BNBKNLJOWRMKRF-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-18-8-7-9-19(2)23(18)28-25(32)20(3)33-26-30-29-24(22-12-15-27-16-13-22)31(26)17-14-21-10-5-4-6-11-21/h4-13,15-16,20H,14,17H2,1-3H3,(H,28,32)/t20-/m1/s1.

What are the key properties of (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

(2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 457.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 1432636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).