N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

C16H11ClN4S — CID 155564812

IUPACN-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESClc1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1
InChIInChI=1S/C16H11ClN4S/c17-11-3-5-12(6-4-11)20-16-19-8-10-9-22-15-13(14(10)21-16)2-1-7-18-15/h1-8H,9H2,(H,19,20,21)
InChIKeyWFPYCJUYPFWQHB-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.54
Rot. Bonds2

About N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (PubChem CID 155564812) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
PubChem CID155564812
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC NameN-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESClc1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1
InChIInChI=1S/C16H11ClN4S/c17-11-3-5-12(6-4-11)20-16-19-8-10-9-22-15-13(14(10)21-16)2-1-7-18-15/h1-8H,9H2,(H,19,20,21)
InChIKeyWFPYCJUYPFWQHB-UHFFFAOYSA-N
XLogP4.54
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The IUPAC name of N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (CID 155564812) is N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is Clc1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1.
What is the InChIKey of N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The InChIKey is WFPYCJUYPFWQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S/c17-11-3-5-12(6-4-11)20-16-19-8-10-9-22-15-13(14(10)21-16)2-1-7-18-15/h1-8H,9H2,(H,19,20,21).
What are the key properties of N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine has a molecular weight of 326.81 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is sourced from PubChem (CID 155564812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).