3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile

C23H18N4O4S — CID 3950094

IUPAC3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile
SMILESN#CC(=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nnc2n1CCCCC2
InChIInChI=1S/C23H18N4O4S/c24-13-17(23-26-25-20-8-2-1-5-11-27(20)23)21(28)14-9-10-16-19(12-14)32(30,31)18-7-4-3-6-15(18)22(16)29/h3-4,6-7,9-10,12,28H,1-2,5,8,11H2
InChIKeyGIIYQEAGKQHBRQ-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.33
Rot. Bonds2

About 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile

3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile (PubChem CID 3950094) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile
PubChem CID3950094
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile
SMILESN#CC(=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nnc2n1CCCCC2
InChIInChI=1S/C23H18N4O4S/c24-13-17(23-26-25-20-8-2-1-5-11-27(20)23)21(28)14-9-10-16-19(12-14)32(30,31)18-7-4-3-6-15(18)22(16)29/h3-4,6-7,9-10,12,28H,1-2,5,8,11H2
InChIKeyGIIYQEAGKQHBRQ-UHFFFAOYSA-N
XLogP3.33
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile 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 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile?
The IUPAC name of 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile (CID 3950094) is 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile is N#CC(=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nnc2n1CCCCC2.
What is the InChIKey of 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile?
The InChIKey is GIIYQEAGKQHBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c24-13-17(23-26-25-20-8-2-1-5-11-27(20)23)21(28)14-9-10-16-19(12-14)32(30,31)18-7-4-3-6-15(18)22(16)29/h3-4,6-7,9-10,12,28H,1-2,5,8,11H2.
What are the key properties of 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile?
3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile has a molecular weight of 446.49 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 3950094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).