(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate

C15H14N8O2S — CID 53294436

IUPAC(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSc2nnc3c(n2)[nH]c2ccccc23)on1
InChIInChI=1S/C15H14N8O2S/c1-22(2)23-7-12(25-21-23)17-11(24)8-26-15-18-14-13(19-20-15)9-5-3-4-6-10(9)16-14/h3-7H,8H2,1-2H3,(H-,16,17,18,19,20,21,24)
InChIKeyUIZMBXLADBLKQD-UHFFFAOYSA-N
MW370.40 g/mol
LogP0.16
Rot. Bonds5

About (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate

(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate (PubChem CID 53294436) has the molecular formula C15H14N8O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate
PubChem CID53294436
Molecular FormulaC15H14N8O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSc2nnc3c(n2)[nH]c2ccccc23)on1
InChIInChI=1S/C15H14N8O2S/c1-22(2)23-7-12(25-21-23)17-11(24)8-26-15-18-14-13(19-20-15)9-5-3-4-6-10(9)16-14/h3-7H,8H2,1-2H3,(H-,16,17,18,19,20,21,24)
InChIKeyUIZMBXLADBLKQD-UHFFFAOYSA-N
XLogP0.16
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate?
The IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate (CID 53294436) is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate.
What is the SMILES notation for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate?
The canonical SMILES for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate is CN(C)[n+]1cc(/N=C(/[O-])CSc2nnc3c(n2)[nH]c2ccccc23)on1.
What is the InChIKey of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate?
The InChIKey is UIZMBXLADBLKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O2S/c1-22(2)23-7-12(25-21-23)17-11(24)8-26-15-18-14-13(19-20-15)9-5-3-4-6-10(9)16-14/h3-7H,8H2,1-2H3,(H-,16,17,18,19,20,21,24).
What are the key properties of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate?
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate has a molecular weight of 370.40 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate is sourced from PubChem (CID 53294436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).