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

C27H25F3N6O — CID 146455023

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

(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146455023) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

• Compound Name: (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
• PubChem CID: 146455023
• Molecular Formula: C27H25F3N6O
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
• SMILES: CCc1nc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)nn1-c1ccccc1
• InChI: InChI=1S/C27H25F3N6O/c1-3-22-31-26(33-36(22)16-8-5-4-6-9-16)27(37)35-17-10-7-11-21(35)24-18(14-17)25(34(2)32-24)15-12-19(28)23(30)20(29)13-15/h4-6,8-9,12-13,17,21H,3,7,10-11,14H2,1-2H3/t17-,21+/m1/s1
• InChIKey: IPMJMGUBODZWRM-UTKZUKDTSA-N
• XLogP: 4.94
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146455023) is (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

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

The canonical SMILES for (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is CCc1nc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)nn1-c1ccccc1.

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

The InChIKey is IPMJMGUBODZWRM-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-3-22-31-26(33-36(22)16-8-5-4-6-9-16)27(37)35-17-10-7-11-21(35)24-18(14-17)25(34(2)32-24)15-12-19(28)23(30)20(29)13-15/h4-6,8-9,12-13,17,21H,3,7,10-11,14H2,1-2H3/t17-,21+/m1/s1.

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

(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 506.53 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146455023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).