5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

C26H27F3N6OS — CID 11621150

About 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (PubChem CID 11621150) has the molecular formula C26H27F3N6OS and a molecular weight of 528.60 g/mol. Its IUPAC name is 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
• PubChem CID: 11621150
• Molecular Formula: C26H27F3N6OS
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.19
• IUPAC Name: 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
• SMILES: Cc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(C(F)(F)F)nc4C)n2C)CC3)no1
• InChI: InChI=1S/C26H27F3N6OS/c1-16-14-22(33-36-16)20-5-4-18-8-10-35(11-9-19(18)15-20)12-13-37-25-32-31-24(34(25)3)21-6-7-23(26(27,28)29)30-17(21)2/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: IEPKSNDWWKYJAJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 72.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?

The IUPAC name of 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (CID 11621150) is 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole.

What is the SMILES notation for 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?

The canonical SMILES for 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole is Cc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(C(F)(F)F)nc4C)n2C)CC3)no1.

What is the InChIKey of 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?

The InChIKey is IEPKSNDWWKYJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6OS/c1-16-14-22(33-36-16)20-5-4-18-8-10-35(11-9-19(18)15-20)12-13-37-25-32-31-24(34(25)3)21-6-7-23(26(27,28)29)30-17(21)2/h4-7,14-15H,8-13H2,1-3H3.

What are the key properties of 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?

5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole has a molecular weight of 528.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[3-[2-[[4-methyl-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole is sourced from PubChem (CID 11621150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).