4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one

C14H8ClN3OS — CID 14809210

IUPAC4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one
SMILESO=c1c2cnc3cscc3c2[nH]n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClN3OS/c15-8-1-3-9(4-2-8)18-14(19)10-5-16-12-7-20-6-11(12)13(10)17-18/h1-7,17H
InChIKeyRAAHKAQBJSMYTM-UHFFFAOYSA-N
MW301.76 g/mol
LogP3.58
Rot. Bonds1

About 4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one

4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one (PubChem CID 14809210) has the molecular formula C14H8ClN3OS and a molecular weight of 301.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one
PubChem CID14809210
Molecular FormulaC14H8ClN3OS
Molecular Weight301.76 g/mol
Exact Mass301.01
IUPAC Name4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one
SMILESO=c1c2cnc3cscc3c2[nH]n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClN3OS/c15-8-1-3-9(4-2-8)18-14(19)10-5-16-12-7-20-6-11(12)13(10)17-18/h1-7,17H
InChIKeyRAAHKAQBJSMYTM-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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Related Compounds

CID 113637
CID 113637
CID 13909320
CID 13909320
CID 13909331
CID 13909331
CID 13909335
CID 13909335
CID 14809208
CID 14809208
CID 6917981
CID 6917981
CID 10357153
CID 10357153
CID 13909291
CID 13909291
CID 13909324
CID 13909324
CID 13909327
CID 13909327
CID 13909328
CID 13909328
CID 13909330
CID 13909330

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one?
The IUPAC name of 4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one (CID 14809210) is 4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one is O=c1c2cnc3cscc3c2[nH]n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one?
The InChIKey is RAAHKAQBJSMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3OS/c15-8-1-3-9(4-2-8)18-14(19)10-5-16-12-7-20-6-11(12)13(10)17-18/h1-7,17H.
What are the key properties of 4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one?
4-(4-chlorophenyl)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-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)-11-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,9-tetraen-5-one is sourced from PubChem (CID 14809210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).