12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C15H8ClFN4S — CID 118731164

IUPAC12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3F)cc12
InChIInChI=1S/C15H8ClFN4S/c16-8-1-2-9(11(17)4-8)7-3-10-12-13(14(18)21-6-20-12)22-15(10)19-5-7/h1-6H,(H2,18,20,21)
InChIKeyANUQTCOCHOXYDA-UHFFFAOYSA-N
MW330.78 g/mol
LogP4.28
Rot. Bonds1

About 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 118731164) has the molecular formula C15H8ClFN4S and a molecular weight of 330.78 g/mol. Its IUPAC name is 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID118731164
Molecular FormulaC15H8ClFN4S
Molecular Weight330.78 g/mol
Exact Mass330.01
IUPAC Name12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3F)cc12
InChIInChI=1S/C15H8ClFN4S/c16-8-1-2-9(11(17)4-8)7-3-10-12-13(14(18)21-6-20-12)22-15(10)19-5-7/h1-6H,(H2,18,20,21)
InChIKeyANUQTCOCHOXYDA-UHFFFAOYSA-N
XLogP4.28
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 118731164) is 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3F)cc12.
What is the InChIKey of 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is ANUQTCOCHOXYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN4S/c16-8-1-2-9(11(17)4-8)7-3-10-12-13(14(18)21-6-20-12)22-15(10)19-5-7/h1-6H,(H2,18,20,21).
What are the key properties of 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 330.78 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chloro-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 118731164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).