3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene

C16H12ClN3S — CID 11186084

IUPAC3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene
SMILESCc1ccc2c(n1)SCc1cnn(-c3ccc(Cl)cc3)c1-2
InChIInChI=1S/C16H12ClN3S/c1-10-2-7-14-15-11(9-21-16(14)19-10)8-18-20(15)13-5-3-12(17)4-6-13/h2-8H,9H2,1H3
InChIKeyCJBDLLQRELOVTQ-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.50
Rot. Bonds1

About 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene

3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene (PubChem CID 11186084) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene.

Molecular Properties

Compound Name3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene
PubChem CID11186084
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene
SMILESCc1ccc2c(n1)SCc1cnn(-c3ccc(Cl)cc3)c1-2
InChIInChI=1S/C16H12ClN3S/c1-10-2-7-14-15-11(9-21-16(14)19-10)8-18-20(15)13-5-3-12(17)4-6-13/h2-8H,9H2,1H3
InChIKeyCJBDLLQRELOVTQ-UHFFFAOYSA-N
XLogP4.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene?
The IUPAC name of 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene (CID 11186084) is 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene.
What is the SMILES notation for 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene?
The canonical SMILES for 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene is Cc1ccc2c(n1)SCc1cnn(-c3ccc(Cl)cc3)c1-2.
What is the InChIKey of 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene?
The InChIKey is CJBDLLQRELOVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c1-10-2-7-14-15-11(9-21-16(14)19-10)8-18-20(15)13-5-3-12(17)4-6-13/h2-8H,9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene?
3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene has a molecular weight of 313.81 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene is sourced from PubChem (CID 11186084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).