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

C15H9ClN4S — CID 102490716

IUPAC12-(4-chlorophenyl)-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)cc3)cc12
InChIInChI=1S/C15H9ClN4S/c16-10-3-1-8(2-4-10)9-5-11-12-13(14(17)20-7-19-12)21-15(11)18-6-9/h1-7H,(H2,17,19,20)
InChIKeyDICJRBUBIKSAOY-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.14
Rot. Bonds1

About 12-(4-chlorophenyl)-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-chlorophenyl)-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 102490716) has the molecular formula C15H9ClN4S and a molecular weight of 312.79 g/mol. Its IUPAC name is 12-(4-chlorophenyl)-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-chlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID102490716
Molecular FormulaC15H9ClN4S
Molecular Weight312.79 g/mol
Exact Mass312.02
IUPAC Name12-(4-chlorophenyl)-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)cc3)cc12
InChIInChI=1S/C15H9ClN4S/c16-10-3-1-8(2-4-10)9-5-11-12-13(14(17)20-7-19-12)21-15(11)18-6-9/h1-7H,(H2,17,19,20)
InChIKeyDICJRBUBIKSAOY-UHFFFAOYSA-N
XLogP4.14
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 102490716) is 12-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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)cc3)cc12.
What is the InChIKey of 12-(4-chlorophenyl)-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 DICJRBUBIKSAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4S/c16-10-3-1-8(2-4-10)9-5-11-12-13(14(17)20-7-19-12)21-15(11)18-6-9/h1-7H,(H2,17,19,20).
What are the key properties of 12-(4-chlorophenyl)-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-chlorophenyl)-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 312.79 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)-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 102490716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).