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

C25H25N5OS — CID 3168095

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

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 3168095) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
• PubChem CID: 3168095
• Molecular Formula: C25H25N5OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
• SMILES: Cc1cccc(C)c1NC(=O)C(C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1
• InChI: InChI=1S/C25H25N5OS/c1-17-9-7-10-18(2)22(17)27-24(31)19(3)32-25-29-28-23(21-13-8-14-26-15-21)30(25)16-20-11-5-4-6-12-20/h4-15,19H,16H2,1-3H3,(H,27,31)
• InChIKey: JLAHMPDXOLESRQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide (CID 3168095) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide.

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

The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)C(C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1.

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

The InChIKey is JLAHMPDXOLESRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-17-9-7-10-18(2)22(17)27-24(31)19(3)32-25-29-28-23(21-13-8-14-26-15-21)30(25)16-20-11-5-4-6-12-20/h4-15,19H,16H2,1-3H3,(H,27,31).

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

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 443.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 3168095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).