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

C16H10ClN3S — CID 155523898

IUPAC4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene
SMILESClc1ccc(-c2ncc3c(n2)-c2cccnc2SC3)cc1
InChIInChI=1S/C16H10ClN3S/c17-12-5-3-10(4-6-12)15-19-8-11-9-21-16-13(14(11)20-15)2-1-7-18-16/h1-8H,9H2
InChIKeyGUSYOISXWNFBSO-UHFFFAOYSA-N
MW311.80 g/mol
LogP4.46
Rot. Bonds1

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

4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene (PubChem CID 155523898) has the molecular formula C16H10ClN3S and a molecular weight of 311.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene.

Molecular Properties

Compound Name4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene
PubChem CID155523898
Molecular FormulaC16H10ClN3S
Molecular Weight311.80 g/mol
Exact Mass311.03
IUPAC Name4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene
SMILESClc1ccc(-c2ncc3c(n2)-c2cccnc2SC3)cc1
InChIInChI=1S/C16H10ClN3S/c17-12-5-3-10(4-6-12)15-19-8-11-9-21-16-13(14(11)20-15)2-1-7-18-16/h1-8H,9H2
InChIKeyGUSYOISXWNFBSO-UHFFFAOYSA-N
XLogP4.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene?
The IUPAC name of 4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene (CID 155523898) is 4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene.
What is the SMILES notation for 4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene?
The canonical SMILES for 4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene is Clc1ccc(-c2ncc3c(n2)-c2cccnc2SC3)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene?
The InChIKey is GUSYOISXWNFBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S/c17-12-5-3-10(4-6-12)15-19-8-11-9-21-16-13(14(11)20-15)2-1-7-18-16/h1-8H,9H2.
What are the key properties of 4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene?
4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene has a molecular weight of 311.80 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene is sourced from PubChem (CID 155523898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).