3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C24H20N4OS — CID 2896123

IUPAC3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCc1ccc(CSc2nnc3c(n2)OC(c2ccccc2)Nc2ccccc2-3)cc1
InChIInChI=1S/C24H20N4OS/c1-16-11-13-17(14-12-16)15-30-24-26-23-21(27-28-24)19-9-5-6-10-20(19)25-22(29-23)18-7-3-2-4-8-18/h2-14,22,25H,15H2,1H3
InChIKeyBKEDGWZQHDMHMI-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.64
Rot. Bonds4

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

3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2896123) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2896123
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCc1ccc(CSc2nnc3c(n2)OC(c2ccccc2)Nc2ccccc2-3)cc1
InChIInChI=1S/C24H20N4OS/c1-16-11-13-17(14-12-16)15-30-24-26-23-21(27-28-24)19-9-5-6-10-20(19)25-22(29-23)18-7-3-2-4-8-18/h2-14,22,25H,15H2,1H3
InChIKeyBKEDGWZQHDMHMI-UHFFFAOYSA-N
XLogP5.64
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2896123) is 3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Cc1ccc(CSc2nnc3c(n2)OC(c2ccccc2)Nc2ccccc2-3)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is BKEDGWZQHDMHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-16-11-13-17(14-12-16)15-30-24-26-23-21(27-28-24)19-9-5-6-10-20(19)25-22(29-23)18-7-3-2-4-8-18/h2-14,22,25H,15H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 412.52 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2896123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).