4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene

C7H6BrN3OS — CID 43608944

IUPAC4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
SMILESBrc1nn2c3c(nc2s1)CCOC3
InChIInChI=1S/C7H6BrN3OS/c8-6-10-11-5-3-12-2-1-4(5)9-7(11)13-6/h1-3H2
InChIKeyZVBDJTFAXJEDMM-UHFFFAOYSA-N
MW260.12 g/mol
LogP1.63
Rot. Bonds

About 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene

4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene (PubChem CID 43608944) has the molecular formula C7H6BrN3OS and a molecular weight of 260.12 g/mol. Its IUPAC name is 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene.

Molecular Properties

Compound Name4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
PubChem CID43608944
Molecular FormulaC7H6BrN3OS
Molecular Weight260.12 g/mol
Exact Mass258.94
IUPAC Name4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
SMILESBrc1nn2c3c(nc2s1)CCOC3
InChIInChI=1S/C7H6BrN3OS/c8-6-10-11-5-3-12-2-1-4(5)9-7(11)13-6/h1-3H2
InChIKeyZVBDJTFAXJEDMM-UHFFFAOYSA-N
XLogP1.63
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene
CID 43337108
4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 115403194
4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
CID 107646519
4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene
CID 63034207
2-bromo-6-iodo-5-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 66690731
4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-amine
CID 63945669
1-(6,7-dihydro-4H-pyrano[3,4-d]imidazol-3-yl)-2-methylpropan-2-amine
CID 82400231
2-(3-propan-2-yl-6,7-dihydro-4H-pyrano[3,4-d]imidazol-2-yl)acetic acid
CID 83849966
2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 164886189
2,6-dibromo-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 11529913
3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 121214424
3-amino-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide;hydrochloride
CID 119317032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
The IUPAC name of 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene (CID 43608944) is 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene.
What is the SMILES notation for 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
The canonical SMILES for 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene is Brc1nn2c3c(nc2s1)CCOC3.
What is the InChIKey of 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
The InChIKey is ZVBDJTFAXJEDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3OS/c8-6-10-11-5-3-12-2-1-4(5)9-7(11)13-6/h1-3H2.
What are the key properties of 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene has a molecular weight of 260.12 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-11-oxa-5-thia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene is sourced from PubChem (CID 43608944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).