[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

C26H23F3N6O — CID 146455172

About [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (PubChem CID 146455172) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

• Compound Name: [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
• PubChem CID: 146455172
• Molecular Formula: C26H23F3N6O
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.19
• IUPAC Name: [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
• SMILES: Cc1nc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)cc(F)c4)c2C3)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C26H23F3N6O/c1-14-30-25(32-35(14)19-8-6-16(27)7-9-19)26(36)34-20-4-3-5-22(34)23-21(13-20)24(33(2)31-23)15-10-17(28)12-18(29)11-15/h6-12,20,22H,3-5,13H2,1-2H3/t20-,22+/m1/s1
• InChIKey: BAYCHQXMTBCYGZ-IRLDBZIGSA-N
• XLogP: 4.69
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?

The IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (CID 146455172) is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.

What is the SMILES notation for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?

The canonical SMILES for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is Cc1nc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)cc(F)c4)c2C3)nn1-c1ccc(F)cc1.

What is the InChIKey of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?

The InChIKey is BAYCHQXMTBCYGZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-14-30-25(32-35(14)19-8-6-16(27)7-9-19)26(36)34-20-4-3-5-22(34)23-21(13-20)24(33(2)31-23)15-10-17(28)12-18(29)11-15/h6-12,20,22H,3-5,13H2,1-2H3/t20-,22+/m1/s1.

What are the key properties of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?

[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 492.51 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 146455172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).