3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene

C14H7BrClN3S — CID 1224274

IUPAC3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
SMILESClc1ccc2c(c1)-c1nnc(Br)n1-c1ccccc1S2
InChIInChI=1S/C14H7BrClN3S/c15-14-18-17-13-9-7-8(16)5-6-11(9)20-12-4-2-1-3-10(12)19(13)14/h1-7H
InChIKeyQNGKNBIVDWWSJD-UHFFFAOYSA-N
MW364.66 g/mol
LogP4.81
Rot. Bonds

About 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene

3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene (PubChem CID 1224274) has the molecular formula C14H7BrClN3S and a molecular weight of 364.66 g/mol. Its IUPAC name is 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
PubChem CID1224274
Molecular FormulaC14H7BrClN3S
Molecular Weight364.66 g/mol
Exact Mass362.92
IUPAC Name3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
SMILESClc1ccc2c(c1)-c1nnc(Br)n1-c1ccccc1S2
InChIInChI=1S/C14H7BrClN3S/c15-14-18-17-13-9-7-8(16)5-6-11(9)20-12-4-2-1-3-10(12)19(13)14/h1-7H
InChIKeyQNGKNBIVDWWSJD-UHFFFAOYSA-N
XLogP4.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene with MolForge

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Related Compounds

4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 1-(4-chlorophenyl)-
CID 2816775
1-(2-chlorophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 2816683
Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-
CID 3070976
3-Bromodibenzo[b,f][1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 827103
Dibenzo[b,f][1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 827102
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 8-chloro-1-phenyl-
CID 3062854
1,2,4-Triazolo(3,4-d)-1,5-benzothiazepine, 4,5-dihydro-9-chloro-5-methyl-1-phenyl-
CID 3066660
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 7-chloro-1-phenyl-
CID 24847196
9-Chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
CID 1044042
6-Chloro-3-(4-methyl-1-piperazinyl)dibenzo[b,f][1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 1044047
1-(2,5-dichlorophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 4848417
8-Chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
CID 21782703

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene (CID 1224274) is 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene is Clc1ccc2c(c1)-c1nnc(Br)n1-c1ccccc1S2.
What is the InChIKey of 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene?
The InChIKey is QNGKNBIVDWWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClN3S/c15-14-18-17-13-9-7-8(16)5-6-11(9)20-12-4-2-1-3-10(12)19(13)14/h1-7H.
What are the key properties of 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene?
3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene has a molecular weight of 364.66 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 1224274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).