6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

C13H13N5OS — CID 705266

IUPAC6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESNNc1ccc2nc3sc4c(c3c(=O)n2n1)CCCC4
InChIInChI=1S/C13H13N5OS/c14-16-9-5-6-10-15-12-11(13(19)18(10)17-9)7-3-1-2-4-8(7)20-12/h5-6H,1-4,14H2,(H,16,17)
InChIKeyGDZJINBXCPRMKT-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.47
Rot. Bonds1

About 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (PubChem CID 705266) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.

Molecular Properties

Compound Name6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
PubChem CID705266
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESNNc1ccc2nc3sc4c(c3c(=O)n2n1)CCCC4
InChIInChI=1S/C13H13N5OS/c14-16-9-5-6-10-15-12-11(13(19)18(10)17-9)7-3-1-2-4-8(7)20-12/h5-6H,1-4,14H2,(H,16,17)
InChIKeyGDZJINBXCPRMKT-UHFFFAOYSA-N
XLogP1.47
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The IUPAC name of 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (CID 705266) is 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.
What is the SMILES notation for 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The canonical SMILES for 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is NNc1ccc2nc3sc4c(c3c(=O)n2n1)CCCC4.
What is the InChIKey of 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The InChIKey is GDZJINBXCPRMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c14-16-9-5-6-10-15-12-11(13(19)18(10)17-9)7-3-1-2-4-8(7)20-12/h5-6H,1-4,14H2,(H,16,17).
What are the key properties of 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one has a molecular weight of 287.35 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is sourced from PubChem (CID 705266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).