12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene

C21H16BrN3S — CID 25148312

IUPAC12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
SMILESCc1nc2c(c(-c3ccc(Br)cc3)nn2-c2ccccc2)c2c1CCS2
InChIInChI=1S/C21H16BrN3S/c1-13-17-11-12-26-20(17)18-19(14-7-9-15(22)10-8-14)24-25(21(18)23-13)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3
InChIKeyQILPEWQDUOAMGU-UHFFFAOYSA-N
MW422.35 g/mol
LogP5.81
Rot. Bonds2

About 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene

12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene (PubChem CID 25148312) has the molecular formula C21H16BrN3S and a molecular weight of 422.35 g/mol. Its IUPAC name is 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene.

Molecular Properties

Compound Name12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
PubChem CID25148312
Molecular FormulaC21H16BrN3S
Molecular Weight422.35 g/mol
Exact Mass421.02
IUPAC Name12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
SMILESCc1nc2c(c(-c3ccc(Br)cc3)nn2-c2ccccc2)c2c1CCS2
InChIInChI=1S/C21H16BrN3S/c1-13-17-11-12-26-20(17)18-19(14-7-9-15(22)10-8-14)24-25(21(18)23-13)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3
InChIKeyQILPEWQDUOAMGU-UHFFFAOYSA-N
XLogP5.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71697009
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3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
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Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The IUPAC name of 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene (CID 25148312) is 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene.
What is the SMILES notation for 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The canonical SMILES for 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene is Cc1nc2c(c(-c3ccc(Br)cc3)nn2-c2ccccc2)c2c1CCS2.
What is the InChIKey of 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The InChIKey is QILPEWQDUOAMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3S/c1-13-17-11-12-26-20(17)18-19(14-7-9-15(22)10-8-14)24-25(21(18)23-13)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3.
What are the key properties of 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene has a molecular weight of 422.35 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene is sourced from PubChem (CID 25148312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).