8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene

C16H6F3N3S — CID 1217403

IUPAC8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene
SMILESFc1cccc2sc3c(c12)c1c(F)ccc(F)c1n1cnnc31
InChIInChI=1S/C16H6F3N3S/c17-7-2-1-3-10-11(7)13-12-8(18)4-5-9(19)14(12)22-6-20-21-16(22)15(13)23-10/h1-6H
InChIKeyJMPXFOVCYHYSIY-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.67
Rot. Bonds

About 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene

8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene (PubChem CID 1217403) has the molecular formula C16H6F3N3S and a molecular weight of 329.31 g/mol. Its IUPAC name is 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene.

Molecular Properties

Compound Name8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene
PubChem CID1217403
Molecular FormulaC16H6F3N3S
Molecular Weight329.31 g/mol
Exact Mass329.02
IUPAC Name8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene
SMILESFc1cccc2sc3c(c12)c1c(F)ccc(F)c1n1cnnc31
InChIInChI=1S/C16H6F3N3S/c17-7-2-1-3-10-11(7)13-12-8(18)4-5-9(19)14(12)22-6-20-21-16(22)15(13)23-10/h1-6H
InChIKeyJMPXFOVCYHYSIY-UHFFFAOYSA-N
XLogP4.67
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
The IUPAC name of 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene (CID 1217403) is 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene.
What is the SMILES notation for 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
The canonical SMILES for 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene is Fc1cccc2sc3c(c12)c1c(F)ccc(F)c1n1cnnc31.
What is the InChIKey of 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
The InChIKey is JMPXFOVCYHYSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F3N3S/c17-7-2-1-3-10-11(7)13-12-8(18)4-5-9(19)14(12)22-6-20-21-16(22)15(13)23-10/h1-6H.
What are the key properties of 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene has a molecular weight of 329.31 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11,15-trifluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene is sourced from PubChem (CID 1217403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).