6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C16H9Cl3N6O — CID 44522059

IUPAC6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESClc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H9Cl3N6O/c17-8-1-3-9(4-2-8)20-13-14(23-16-15(22-13)24-26-25-16)21-10-5-6-11(18)12(19)7-10/h1-7H,(H,20,22,24)(H,21,23,25)
InChIKeyKORSFXDVSOTENF-UHFFFAOYSA-N
MW407.65 g/mol
LogP5.46
Rot. Bonds4

About 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 44522059) has the molecular formula C16H9Cl3N6O and a molecular weight of 407.65 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID44522059
Molecular FormulaC16H9Cl3N6O
Molecular Weight407.65 g/mol
Exact Mass405.99
IUPAC Name6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESClc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H9Cl3N6O/c17-8-1-3-9(4-2-8)20-13-14(23-16-15(22-13)24-26-25-16)21-10-5-6-11(18)12(19)7-10/h1-7H,(H,20,22,24)(H,21,23,25)
InChIKeyKORSFXDVSOTENF-UHFFFAOYSA-N
XLogP5.46
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.65
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 44522059) is 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Clc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is KORSFXDVSOTENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N6O/c17-8-1-3-9(4-2-8)20-13-14(23-16-15(22-13)24-26-25-16)21-10-5-6-11(18)12(19)7-10/h1-7H,(H,20,22,24)(H,21,23,25).
What are the key properties of 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 407.65 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chlorophenyl)-5-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 44522059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).