1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine

C19H15BrN4O2S — CID 4648656

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine
SMILESBrc1ccc(-c2nnc3sc(CNCc4ccc5c(c4)OCO5)cn23)cc1
InChIInChI=1S/C19H15BrN4O2S/c20-14-4-2-13(3-5-14)18-22-23-19-24(18)10-15(27-19)9-21-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,10,21H,8-9,11H2
InChIKeyJQSHFTSOVIGTDU-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.24
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine (PubChem CID 4648656) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine
PubChem CID4648656
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine
SMILESBrc1ccc(-c2nnc3sc(CNCc4ccc5c(c4)OCO5)cn23)cc1
InChIInChI=1S/C19H15BrN4O2S/c20-14-4-2-13(3-5-14)18-22-23-19-24(18)10-15(27-19)9-21-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,10,21H,8-9,11H2
InChIKeyJQSHFTSOVIGTDU-UHFFFAOYSA-N
XLogP4.24
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine (CID 4648656) is 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine is Brc1ccc(-c2nnc3sc(CNCc4ccc5c(c4)OCO5)cn23)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine?
The InChIKey is JQSHFTSOVIGTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c20-14-4-2-13(3-5-14)18-22-23-19-24(18)10-15(27-19)9-21-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,10,21H,8-9,11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine has a molecular weight of 443.33 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine is sourced from PubChem (CID 4648656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).