12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C16H15N3OS — CID 2811300

IUPAC12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]cnc2sc3c(c12)CN(Cc1ccccc1)CC3
InChIInChI=1S/C16H15N3OS/c20-15-14-12-9-19(8-11-4-2-1-3-5-11)7-6-13(12)21-16(14)18-10-17-15/h1-5,10H,6-9H2,(H,17,18,20)
InChIKeyWNQJWZWTVSFGJF-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.54
Rot. Bonds2

About 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2811300) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID2811300
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]cnc2sc3c(c12)CN(Cc1ccccc1)CC3
InChIInChI=1S/C16H15N3OS/c20-15-14-12-9-19(8-11-4-2-1-3-5-11)7-6-13(12)21-16(14)18-10-17-15/h1-5,10H,6-9H2,(H,17,18,20)
InChIKeyWNQJWZWTVSFGJF-UHFFFAOYSA-N
XLogP2.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2811300) is 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1[nH]cnc2sc3c(c12)CN(Cc1ccccc1)CC3.
What is the InChIKey of 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is WNQJWZWTVSFGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c20-15-14-12-9-19(8-11-4-2-1-3-5-11)7-6-13(12)21-16(14)18-10-17-15/h1-5,10H,6-9H2,(H,17,18,20).
What are the key properties of 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 297.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2811300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).