8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C17H13BrClF3N6O2S — CID 156797310

IUPAC8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SCC2CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H13BrClF3N6O2S/c18-11-9(19)3-8-12-13(11)31-6-7(28(12)16(30)23-14(8)29)4-26-1-2-27-10(5-26)24-25-15(27)17(20,21)22/h3,7H,1-2,4-6H2,(H,23,29,30)
InChIKeyOJJDQKNZVRBABA-UHFFFAOYSA-N
MW537.75 g/mol
LogP2.88
Rot. Bonds2

About 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 156797310) has the molecular formula C17H13BrClF3N6O2S and a molecular weight of 537.75 g/mol. Its IUPAC name is 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

Compound Name8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
PubChem CID156797310
Molecular FormulaC17H13BrClF3N6O2S
Molecular Weight537.75 g/mol
Exact Mass535.96
IUPAC Name8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SCC2CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H13BrClF3N6O2S/c18-11-9(19)3-8-12-13(11)31-6-7(28(12)16(30)23-14(8)29)4-26-1-2-27-10(5-26)24-25-15(27)17(20,21)22/h3,7H,1-2,4-6H2,(H,23,29,30)
InChIKeyOJJDQKNZVRBABA-UHFFFAOYSA-N
XLogP2.88
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The IUPAC name of 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 156797310) is 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.
What is the SMILES notation for 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The canonical SMILES for 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is O=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SCC2CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The InChIKey is OJJDQKNZVRBABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClF3N6O2S/c18-11-9(19)3-8-12-13(11)31-6-7(28(12)16(30)23-14(8)29)4-26-1-2-27-10(5-26)24-25-15(27)17(20,21)22/h3,7H,1-2,4-6H2,(H,23,29,30).
What are the key properties of 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 537.75 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-chloro-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 156797310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).