11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C9H6BrN3S — CID 70904414

IUPAC11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCn1cnc2cnc3cc(Br)sc3c21
InChIInChI=1S/C9H6BrN3S/c1-13-4-12-6-3-11-5-2-7(10)14-9(5)8(6)13/h2-4H,1H3
InChIKeyOIHNOEQURXIZTQ-UHFFFAOYSA-N
MW268.14 g/mol
LogP2.95
Rot. Bonds

About 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 70904414) has the molecular formula C9H6BrN3S and a molecular weight of 268.14 g/mol. Its IUPAC name is 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID70904414
Molecular FormulaC9H6BrN3S
Molecular Weight268.14 g/mol
Exact Mass266.95
IUPAC Name11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCn1cnc2cnc3cc(Br)sc3c21
InChIInChI=1S/C9H6BrN3S/c1-13-4-12-6-3-11-5-2-7(10)14-9(5)8(6)13/h2-4H,1H3
InChIKeyOIHNOEQURXIZTQ-UHFFFAOYSA-N
XLogP2.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 70904414) is 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is Cn1cnc2cnc3cc(Br)sc3c21.
What is the InChIKey of 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is OIHNOEQURXIZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3S/c1-13-4-12-6-3-11-5-2-7(10)14-9(5)8(6)13/h2-4H,1H3.
What are the key properties of 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 268.14 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 70904414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).