3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C26H19ClN6OS — CID 2906979

About 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2906979) has the molecular formula C26H19ClN6OS and a molecular weight of 499.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 2906979
• Molecular Formula: C26H19ClN6OS
• Molecular Weight: 499.00 g/mol
• Exact Mass: 498.10
• IUPAC Name: 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: Clc1ccc(CSc2nnc3c(n2)OC(c2cn[nH]c2-c2ccccc2)Nc2ccccc2-3)cc1
• InChI: InChI=1S/C26H19ClN6OS/c27-18-12-10-16(11-13-18)15-35-26-30-25-23(32-33-26)19-8-4-5-9-21(19)29-24(34-25)20-14-28-31-22(20)17-6-2-1-3-7-17/h1-14,24,29H,15H2,(H,28,31)
• InChIKey: GKVMIFAYPZJVAF-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.00
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2906979) is 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Clc1ccc(CSc2nnc3c(n2)OC(c2cn[nH]c2-c2ccccc2)Nc2ccccc2-3)cc1.

What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is GKVMIFAYPZJVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6OS/c27-18-12-10-16(11-13-18)15-35-26-30-25-23(32-33-26)19-8-4-5-9-21(19)29-24(34-25)20-14-28-31-22(20)17-6-2-1-3-7-17/h1-14,24,29H,15H2,(H,28,31).

What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 499.00 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2906979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).