4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

C25H19ClN4OS — CID 101204527

IUPAC4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C1C(Cl)C2(c3ccccc3)CC(c3cnn(-c4ccccc4)n3)Sc3ccccc3N12
InChIInChI=1S/C25H19ClN4OS/c26-23-24(31)29-20-13-7-8-14-21(20)32-22(15-25(23,29)17-9-3-1-4-10-17)19-16-27-30(28-19)18-11-5-2-6-12-18/h1-14,16,22-23H,15H2
InChIKeyXQBQFEVSKTZXIS-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.35
Rot. Bonds3

About 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 101204527) has the molecular formula C25H19ClN4OS and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID101204527
Molecular FormulaC25H19ClN4OS
Molecular Weight458.97 g/mol
Exact Mass458.10
IUPAC Name4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C1C(Cl)C2(c3ccccc3)CC(c3cnn(-c4ccccc4)n3)Sc3ccccc3N12
InChIInChI=1S/C25H19ClN4OS/c26-23-24(31)29-20-13-7-8-14-21(20)32-22(15-25(23,29)17-9-3-1-4-10-17)19-16-27-30(28-19)18-11-5-2-6-12-18/h1-14,16,22-23H,15H2
InChIKeyXQBQFEVSKTZXIS-UHFFFAOYSA-N
XLogP5.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 101204527) is 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is O=C1C(Cl)C2(c3ccccc3)CC(c3cnn(-c4ccccc4)n3)Sc3ccccc3N12.
What is the InChIKey of 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The InChIKey is XQBQFEVSKTZXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4OS/c26-23-24(31)29-20-13-7-8-14-21(20)32-22(15-25(23,29)17-9-3-1-4-10-17)19-16-27-30(28-19)18-11-5-2-6-12-18/h1-14,16,22-23H,15H2.
What are the key properties of 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 458.97 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 101204527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).