11-(2,4-dichlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C15H8Cl2N4S — CID 118731172

IUPAC11-(2,4-dichlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(-c3ccc(Cl)cc3Cl)ccc12
InChIInChI=1S/C15H8Cl2N4S/c16-7-1-2-8(10(17)5-7)11-4-3-9-12-13(22-15(9)21-11)14(18)20-6-19-12/h1-6H,(H2,18,19,20)
InChIKeyPRDPPBUPABYLQY-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.80
Rot. Bonds1

About 11-(2,4-dichlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

11-(2,4-dichlorophenyl)-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 118731172) has the molecular formula C15H8Cl2N4S and a molecular weight of 347.23 g/mol. Its IUPAC name is 11-(2,4-dichlorophenyl)-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 Name11-(2,4-dichlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID118731172
Molecular FormulaC15H8Cl2N4S
Molecular Weight347.23 g/mol
Exact Mass345.98
IUPAC Name11-(2,4-dichlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(-c3ccc(Cl)cc3Cl)ccc12
InChIInChI=1S/C15H8Cl2N4S/c16-7-1-2-8(10(17)5-7)11-4-3-9-12-13(22-15(9)21-11)14(18)20-6-19-12/h1-6H,(H2,18,19,20)
InChIKeyPRDPPBUPABYLQY-UHFFFAOYSA-N
XLogP4.80
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,4-dichlorophenyl)-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 11-(2,4-dichlorophenyl)-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 11-(2,4-dichlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 118731172) is 11-(2,4-dichlorophenyl)-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 11-(2,4-dichlorophenyl)-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 11-(2,4-dichlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Nc1ncnc2c1sc1nc(-c3ccc(Cl)cc3Cl)ccc12.
What is the InChIKey of 11-(2,4-dichlorophenyl)-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 PRDPPBUPABYLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N4S/c16-7-1-2-8(10(17)5-7)11-4-3-9-12-13(22-15(9)21-11)14(18)20-6-19-12/h1-6H,(H2,18,19,20).
What are the key properties of 11-(2,4-dichlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11-(2,4-dichlorophenyl)-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 347.23 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4-dichlorophenyl)-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 118731172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).