7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

C37H28N8O4S2 — CID 102288529

IUPAC7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESO=c1c(-c2ccccc2)nnc2n1N=C(c1ccc(OCCCOc3ccc(C4=Nn5c(nnc(-c6ccccc6)c5=O)SC4)cc3)cc1)CS2
InChIInChI=1S/C37H28N8O4S2/c46-34-32(26-8-3-1-4-9-26)38-40-36-44(34)42-30(22-50-36)24-12-16-28(17-13-24)48-20-7-21-49-29-18-14-25(15-19-29)31-23-51-37-41-39-33(35(47)45(37)43-31)27-10-5-2-6-11-27/h1-6,8-19H,7,20-23H2
InChIKeyHLRYAHCYVPYAQE-UHFFFAOYSA-N
MW712.82 g/mol
LogP5.49
Rot. Bonds10

About 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (PubChem CID 102288529) has the molecular formula C37H28N8O4S2 and a molecular weight of 712.82 g/mol. Its IUPAC name is 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.

Molecular Properties

Compound Name7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
PubChem CID102288529
Molecular FormulaC37H28N8O4S2
Molecular Weight712.82 g/mol
Exact Mass712.17
IUPAC Name7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESO=c1c(-c2ccccc2)nnc2n1N=C(c1ccc(OCCCOc3ccc(C4=Nn5c(nnc(-c6ccccc6)c5=O)SC4)cc3)cc1)CS2
InChIInChI=1S/C37H28N8O4S2/c46-34-32(26-8-3-1-4-9-26)38-40-36-44(34)42-30(22-50-36)24-12-16-28(17-13-24)48-20-7-21-49-29-18-14-25(15-19-29)31-23-51-37-41-39-33(35(47)45(37)43-31)27-10-5-2-6-11-27/h1-6,8-19H,7,20-23H2
InChIKeyHLRYAHCYVPYAQE-UHFFFAOYSA-N
XLogP5.49
TPSA138.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one with MolForge

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Related Compounds

6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1284791
6-(4-ethoxyphenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520416
6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5163675
3-[2-(4-methoxyphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 44513964
3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068
3-[(4-methoxyphenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136659
3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
CID 9360590
3-(3-fluorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588374
6-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1283918
3-butyl-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 11507508
6-(4-methoxyphenyl)-3-pentyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45129297

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The IUPAC name of 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (CID 102288529) is 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.
What is the SMILES notation for 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The canonical SMILES for 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is O=c1c(-c2ccccc2)nnc2n1N=C(c1ccc(OCCCOc3ccc(C4=Nn5c(nnc(-c6ccccc6)c5=O)SC4)cc3)cc1)CS2.
What is the InChIKey of 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The InChIKey is HLRYAHCYVPYAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N8O4S2/c46-34-32(26-8-3-1-4-9-26)38-40-36-44(34)42-30(22-50-36)24-12-16-28(17-13-24)48-20-7-21-49-29-18-14-25(15-19-29)31-23-51-37-41-39-33(35(47)45(37)43-31)27-10-5-2-6-11-27/h1-6,8-19H,7,20-23H2.
What are the key properties of 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one has a molecular weight of 712.82 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is sourced from PubChem (CID 102288529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).