4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one

C14H8ClN3OS — CID 14809208

IUPAC4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one
SMILESO=c1c2cnc3ccsc3c2[nH]n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClN3OS/c15-8-1-3-9(4-2-8)18-14(19)10-7-16-11-5-6-20-13(11)12(10)17-18/h1-7,17H
InChIKeyAEIDFGKPWBMJRB-UHFFFAOYSA-N
MW301.76 g/mol
LogP3.58
Rot. Bonds1

About 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one

4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one (PubChem CID 14809208) has the molecular formula C14H8ClN3OS and a molecular weight of 301.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one
PubChem CID14809208
Molecular FormulaC14H8ClN3OS
Molecular Weight301.76 g/mol
Exact Mass301.01
IUPAC Name4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one
SMILESO=c1c2cnc3ccsc3c2[nH]n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClN3OS/c15-8-1-3-9(4-2-8)18-14(19)10-7-16-11-5-6-20-13(11)12(10)17-18/h1-7,17H
InChIKeyAEIDFGKPWBMJRB-UHFFFAOYSA-N
XLogP3.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
The IUPAC name of 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one (CID 14809208) is 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one is O=c1c2cnc3ccsc3c2[nH]n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
The InChIKey is AEIDFGKPWBMJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3OS/c15-8-1-3-9(4-2-8)18-14(19)10-7-16-11-5-6-20-13(11)12(10)17-18/h1-7,17H.
What are the key properties of 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one has a molecular weight of 301.76 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one is sourced from PubChem (CID 14809208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).