5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane

C13H12BrN5S — CID 136949295

IUPAC5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane
SMILESBrc1cccc(-c2nc3n(n2)C(c2cncs2)N3)c1.C
InChIInChI=1S/C12H8BrN5S.CH4/c13-8-3-1-2-7(4-8)10-15-12-16-11(18(12)17-10)9-5-14-6-19-9;/h1-6,11H,(H,15,16,17);1H4
InChIKeyBSBIYLBLIDQWJB-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.77
Rot. Bonds2

About 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane

5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane (PubChem CID 136949295) has the molecular formula C13H12BrN5S and a molecular weight of 350.25 g/mol. Its IUPAC name is 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane.

Molecular Properties

Compound Name5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane
PubChem CID136949295
Molecular FormulaC13H12BrN5S
Molecular Weight350.25 g/mol
Exact Mass349.00
IUPAC Name5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane
SMILESBrc1cccc(-c2nc3n(n2)C(c2cncs2)N3)c1.C
InChIInChI=1S/C12H8BrN5S.CH4/c13-8-3-1-2-7(4-8)10-15-12-16-11(18(12)17-10)9-5-14-6-19-9;/h1-6,11H,(H,15,16,17);1H4
InChIKeyBSBIYLBLIDQWJB-UHFFFAOYSA-N
XLogP3.77
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
The IUPAC name of 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane (CID 136949295) is 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane.
What is the SMILES notation for 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
The canonical SMILES for 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane is Brc1cccc(-c2nc3n(n2)C(c2cncs2)N3)c1.C.
What is the InChIKey of 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
The InChIKey is BSBIYLBLIDQWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5S.CH4/c13-8-3-1-2-7(4-8)10-15-12-16-11(18(12)17-10)9-5-14-6-19-9;/h1-6,11H,(H,15,16,17);1H4.
What are the key properties of 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane has a molecular weight of 350.25 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-bromophenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane is sourced from PubChem (CID 136949295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).