2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone

C26H23N5O2S — CID 122531076

IUPAC2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCc2nc3sccn3c2C1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C26H23N5O2S/c1-18-7-5-6-10-22(18)33-17-23(32)29-12-11-21-25(30-13-14-34-26(30)28-21)24(29)19-15-27-31(16-19)20-8-3-2-4-9-20/h2-10,13-16,24H,11-12,17H2,1H3
InChIKeyFDDAULAVDVKECJ-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.44
Rot. Bonds5

About 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone

2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone (PubChem CID 122531076) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone
PubChem CID122531076
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCc2nc3sccn3c2C1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C26H23N5O2S/c1-18-7-5-6-10-22(18)33-17-23(32)29-12-11-21-25(30-13-14-34-26(30)28-21)24(29)19-15-27-31(16-19)20-8-3-2-4-9-20/h2-10,13-16,24H,11-12,17H2,1H3
InChIKeyFDDAULAVDVKECJ-UHFFFAOYSA-N
XLogP4.44
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone (CID 122531076) is 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone is Cc1ccccc1OCC(=O)N1CCc2nc3sccn3c2C1c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone?
The InChIKey is FDDAULAVDVKECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-18-7-5-6-10-22(18)33-17-23(32)29-12-11-21-25(30-13-14-34-26(30)28-21)24(29)19-15-27-31(16-19)20-8-3-2-4-9-20/h2-10,13-16,24H,11-12,17H2,1H3.
What are the key properties of 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone?
2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone has a molecular weight of 469.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[12-(1-phenylpyrazol-4-yl)-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]ethanone is sourced from PubChem (CID 122531076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).