9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C17H13BrFN3S2 — CID 22552370

IUPAC9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nnc(SCc2ccc(Br)cc2F)c2cc3sccc3n12
InChIInChI=1S/C17H13BrFN3S2/c1-2-16-20-21-17(14-8-15-13(22(14)16)5-6-23-15)24-9-10-3-4-11(18)7-12(10)19/h3-8H,2,9H2,1H3
InChIKeyJXTSRXWOOKUSSY-UHFFFAOYSA-N
MW422.35 g/mol
LogP5.70
Rot. Bonds4

About 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 22552370) has the molecular formula C17H13BrFN3S2 and a molecular weight of 422.35 g/mol. Its IUPAC name is 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID22552370
Molecular FormulaC17H13BrFN3S2
Molecular Weight422.35 g/mol
Exact Mass420.97
IUPAC Name9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nnc(SCc2ccc(Br)cc2F)c2cc3sccc3n12
InChIInChI=1S/C17H13BrFN3S2/c1-2-16-20-21-17(14-8-15-13(22(14)16)5-6-23-15)24-9-10-3-4-11(18)7-12(10)19/h3-8H,2,9H2,1H3
InChIKeyJXTSRXWOOKUSSY-UHFFFAOYSA-N
XLogP5.70
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 22552370) is 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCc1nnc(SCc2ccc(Br)cc2F)c2cc3sccc3n12.
What is the InChIKey of 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is JXTSRXWOOKUSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3S2/c1-2-16-20-21-17(14-8-15-13(22(14)16)5-6-23-15)24-9-10-3-4-11(18)7-12(10)19/h3-8H,2,9H2,1H3.
What are the key properties of 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 422.35 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 22552370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).