4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C17H19N5OS — CID 913034

IUPAC4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3nc(NN)n(Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C17H19N5OS/c1-21-8-7-12-13(10-21)24-15-14(12)16(23)22(17(19-15)20-18)9-11-5-3-2-4-6-11/h2-6H,7-10,18H2,1H3,(H,19,20)
InChIKeyVISBLMRPAHCVKF-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.78
Rot. Bonds3

About 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 913034) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID913034
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3nc(NN)n(Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C17H19N5OS/c1-21-8-7-12-13(10-21)24-15-14(12)16(23)22(17(19-15)20-18)9-11-5-3-2-4-6-11/h2-6H,7-10,18H2,1H3,(H,19,20)
InChIKeyVISBLMRPAHCVKF-UHFFFAOYSA-N
XLogP1.78
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 913034) is 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CN1CCc2c(sc3nc(NN)n(Cc4ccccc4)c(=O)c23)C1.
What is the InChIKey of 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is VISBLMRPAHCVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-21-8-7-12-13(10-21)24-15-14(12)16(23)22(17(19-15)20-18)9-11-5-3-2-4-6-11/h2-6H,7-10,18H2,1H3,(H,19,20).
What are the key properties of 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 341.44 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-hydrazinyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 913034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).