5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene

C14H7Cl2N3S — CID 14809216

IUPAC5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene
SMILESClc1ccc(-n2nc3c(cnc4ccsc43)c2Cl)cc1
InChIInChI=1S/C14H7Cl2N3S/c15-8-1-3-9(4-2-8)19-14(16)10-7-17-11-5-6-20-13(11)12(10)18-19/h1-7H
InChIKeyDXSUEGBXLBXIPI-UHFFFAOYSA-N
MW320.20 g/mol
LogP4.94
Rot. Bonds1

About 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene

5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene (PubChem CID 14809216) has the molecular formula C14H7Cl2N3S and a molecular weight of 320.20 g/mol. Its IUPAC name is 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene.

Molecular Properties

Compound Name5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene
PubChem CID14809216
Molecular FormulaC14H7Cl2N3S
Molecular Weight320.20 g/mol
Exact Mass318.97
IUPAC Name5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene
SMILESClc1ccc(-n2nc3c(cnc4ccsc43)c2Cl)cc1
InChIInChI=1S/C14H7Cl2N3S/c15-8-1-3-9(4-2-8)19-14(16)10-7-17-11-5-6-20-13(11)12(10)18-19/h1-7H
InChIKeyDXSUEGBXLBXIPI-UHFFFAOYSA-N
XLogP4.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene?
The IUPAC name of 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene (CID 14809216) is 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene.
What is the SMILES notation for 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene?
The canonical SMILES for 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene is Clc1ccc(-n2nc3c(cnc4ccsc43)c2Cl)cc1.
What is the InChIKey of 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene?
The InChIKey is DXSUEGBXLBXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3S/c15-8-1-3-9(4-2-8)19-14(16)10-7-17-11-5-6-20-13(11)12(10)18-19/h1-7H.
What are the key properties of 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene?
5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene has a molecular weight of 320.20 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chlorophenyl)-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,10-pentaene is sourced from PubChem (CID 14809216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).