3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one

C15H15N3OS — CID 177374039

IUPAC3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one
SMILESCN1CCC2=C1C1C(=O)NC(c3ccccc3)=NC1S2
InChIInChI=1S/C15H15N3OS/c1-18-8-7-10-12(18)11-14(19)16-13(17-15(11)20-10)9-5-3-2-4-6-9/h2-6,11,15H,7-8H2,1H3,(H,16,17,19)
InChIKeyHLMCOCZPXZNLHD-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.80
Rot. Bonds1

About 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one

3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one (PubChem CID 177374039) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one.

Molecular Properties

Compound Name3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one
PubChem CID177374039
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one
SMILESCN1CCC2=C1C1C(=O)NC(c3ccccc3)=NC1S2
InChIInChI=1S/C15H15N3OS/c1-18-8-7-10-12(18)11-14(19)16-13(17-15(11)20-10)9-5-3-2-4-6-9/h2-6,11,15H,7-8H2,1H3,(H,16,17,19)
InChIKeyHLMCOCZPXZNLHD-UHFFFAOYSA-N
XLogP1.80
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one?
The IUPAC name of 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one (CID 177374039) is 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one.
What is the SMILES notation for 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one?
The canonical SMILES for 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one is CN1CCC2=C1C1C(=O)NC(c3ccccc3)=NC1S2.
What is the InChIKey of 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one?
The InChIKey is HLMCOCZPXZNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-18-8-7-10-12(18)11-14(19)16-13(17-15(11)20-10)9-5-3-2-4-6-9/h2-6,11,15H,7-8H2,1H3,(H,16,17,19).
What are the key properties of 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one?
3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one has a molecular weight of 285.37 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one is sourced from PubChem (CID 177374039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).