5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene

C16H13N3OS — CID 901711

IUPAC5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
SMILESc1ccc(COCn2cnc3c4sccc4ncc32)cc1
InChIInChI=1S/C16H13N3OS/c1-2-4-12(5-3-1)9-20-11-19-10-18-15-14(19)8-17-13-6-7-21-16(13)15/h1-8,10H,9,11H2
InChIKeyODFNJZMEUREBJH-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.82
Rot. Bonds4

About 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene

5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene (PubChem CID 901711) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene.

Molecular Properties

Compound Name5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
PubChem CID901711
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
SMILESc1ccc(COCn2cnc3c4sccc4ncc32)cc1
InChIInChI=1S/C16H13N3OS/c1-2-4-12(5-3-1)9-20-11-19-10-18-15-14(19)8-17-13-6-7-21-16(13)15/h1-8,10H,9,11H2
InChIKeyODFNJZMEUREBJH-UHFFFAOYSA-N
XLogP3.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The IUPAC name of 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene (CID 901711) is 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene.
What is the SMILES notation for 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The canonical SMILES for 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene is c1ccc(COCn2cnc3c4sccc4ncc32)cc1.
What is the InChIKey of 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The InChIKey is ODFNJZMEUREBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-2-4-12(5-3-1)9-20-11-19-10-18-15-14(19)8-17-13-6-7-21-16(13)15/h1-8,10H,9,11H2.
What are the key properties of 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene has a molecular weight of 295.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylmethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene is sourced from PubChem (CID 901711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).