6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

C17H19BrN4S — CID 4144382

IUPAC6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESBrc1cccc(-c2nnc3sc(CN4CCCCCC4)cn23)c1
InChIInChI=1S/C17H19BrN4S/c18-14-7-5-6-13(10-14)16-19-20-17-22(16)12-15(23-17)11-21-8-3-1-2-4-9-21/h5-7,10,12H,1-4,8-9,11H2
InChIKeyNOVOZRNMNRFFKG-UHFFFAOYSA-N
MW391.34 g/mol
LogP4.60
Rot. Bonds3

About 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 4144382) has the molecular formula C17H19BrN4S and a molecular weight of 391.34 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID4144382
Molecular FormulaC17H19BrN4S
Molecular Weight391.34 g/mol
Exact Mass390.05
IUPAC Name6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESBrc1cccc(-c2nnc3sc(CN4CCCCCC4)cn23)c1
InChIInChI=1S/C17H19BrN4S/c18-14-7-5-6-13(10-14)16-19-20-17-22(16)12-15(23-17)11-21-8-3-1-2-4-9-21/h5-7,10,12H,1-4,8-9,11H2
InChIKeyNOVOZRNMNRFFKG-UHFFFAOYSA-N
XLogP4.60
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 4144382) is 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Brc1cccc(-c2nnc3sc(CN4CCCCCC4)cn23)c1.
What is the InChIKey of 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is NOVOZRNMNRFFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4S/c18-14-7-5-6-13(10-14)16-19-20-17-22(16)12-15(23-17)11-21-8-3-1-2-4-9-21/h5-7,10,12H,1-4,8-9,11H2.
What are the key properties of 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 391.34 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 4144382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).