(6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C26H27ClN6OS — CID 6405891

About (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6405891) has the molecular formula C26H27ClN6OS and a molecular weight of 507.06 g/mol. Its IUPAC name is (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6405891
• Molecular Formula: C26H27ClN6OS
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.17
• IUPAC Name: (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCCCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2
• InChI: InChI=1S/C26H27ClN6OS/c1-3-4-5-11-16-35-26-29-25-22(30-31-26)19-14-9-10-15-20(19)28-24(34-25)21-17(2)32-33(23(21)27)18-12-7-6-8-13-18/h6-10,12-15,24,28H,3-5,11,16H2,1-2H3/t24-/m1/s1
• InChIKey: GFOOZJPIOUBLCY-XMMPIXPASA-N
• XLogP: 6.86
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6405891) is (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2.

What is the InChIKey of (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is GFOOZJPIOUBLCY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27ClN6OS/c1-3-4-5-11-16-35-26-29-25-22(30-31-26)19-14-9-10-15-20(19)28-24(34-25)21-17(2)32-33(23(21)27)18-12-7-6-8-13-18/h6-10,12-15,24,28H,3-5,11,16H2,1-2H3/t24-/m1/s1.

What are the key properties of (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 507.06 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6405891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).