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

C26H24N4O4S — CID 6415411

IUPAC3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1cc(OC)c(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC
InChIInChI=1S/C26H24N4O4S/c1-31-20-14-22(33-3)21(32-2)13-18(20)24-27-19-12-8-7-11-17(19)23-25(34-24)28-26(30-29-23)35-15-16-9-5-4-6-10-16/h4-14,24,27H,15H2,1-3H3
InChIKeyOHXYXHZJEDWQIM-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.36
Rot. Bonds7

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

3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6415411) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6415411
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1cc(OC)c(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC
InChIInChI=1S/C26H24N4O4S/c1-31-20-14-22(33-3)21(32-2)13-18(20)24-27-19-12-8-7-11-17(19)23-25(34-24)28-26(30-29-23)35-15-16-9-5-4-6-10-16/h4-14,24,27H,15H2,1-3H3
InChIKeyOHXYXHZJEDWQIM-UHFFFAOYSA-N
XLogP5.36
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6415411) is 3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1cc(OC)c(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC.
What is the InChIKey of 3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is OHXYXHZJEDWQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-31-20-14-22(33-3)21(32-2)13-18(20)24-27-19-12-8-7-11-17(19)23-25(34-24)28-26(30-29-23)35-15-16-9-5-4-6-10-16/h4-14,24,27H,15H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 488.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6415411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).