3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H22N4O3S — CID 6410225

IUPAC3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c(OC)c1
InChIInChI=1S/C25H22N4O3S/c1-30-17-12-13-19(21(14-17)31-2)23-26-20-11-7-6-10-18(20)22-24(32-23)27-25(29-28-22)33-15-16-8-4-3-5-9-16/h3-14,23,26H,15H2,1-2H3
InChIKeyZFQWCGXFMRROEK-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.35
Rot. Bonds6

About 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6410225) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6410225
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c(OC)c1
InChIInChI=1S/C25H22N4O3S/c1-30-17-12-13-19(21(14-17)31-2)23-26-20-11-7-6-10-18(20)22-24(32-23)27-25(29-28-22)33-15-16-8-4-3-5-9-16/h3-14,23,26H,15H2,1-2H3
InChIKeyZFQWCGXFMRROEK-UHFFFAOYSA-N
XLogP5.35
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6410225) is 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c(OC)c1.
What is the InChIKey of 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZFQWCGXFMRROEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-30-17-12-13-19(21(14-17)31-2)23-26-20-11-7-6-10-18(20)22-24(32-23)27-25(29-28-22)33-15-16-8-4-3-5-9-16/h3-14,23,26H,15H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 458.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6410225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).