5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C17H19BrN4OS — CID 16810524

IUPAC5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3cccc(Br)c3)N3CCCC3)c(O)n2n1
InChIInChI=1S/C17H19BrN4OS/c1-2-13-19-17-22(20-13)16(23)15(24-17)14(21-8-3-4-9-21)11-6-5-7-12(18)10-11/h5-7,10,14,23H,2-4,8-9H2,1H3
InChIKeyXQLCKVXRCUBHJI-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.01
Rot. Bonds4

About 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16810524) has the molecular formula C17H19BrN4OS and a molecular weight of 407.34 g/mol. Its IUPAC name is 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID16810524
Molecular FormulaC17H19BrN4OS
Molecular Weight407.34 g/mol
Exact Mass406.05
IUPAC Name5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3cccc(Br)c3)N3CCCC3)c(O)n2n1
InChIInChI=1S/C17H19BrN4OS/c1-2-13-19-17-22(20-13)16(23)15(24-17)14(21-8-3-4-9-21)11-6-5-7-12(18)10-11/h5-7,10,14,23H,2-4,8-9H2,1H3
InChIKeyXQLCKVXRCUBHJI-UHFFFAOYSA-N
XLogP4.01
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16810524) is 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc(C(c3cccc(Br)c3)N3CCCC3)c(O)n2n1.
What is the InChIKey of 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is XQLCKVXRCUBHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4OS/c1-2-13-19-17-22(20-13)16(23)15(24-17)14(21-8-3-4-9-21)11-6-5-7-12(18)10-11/h5-7,10,14,23H,2-4,8-9H2,1H3.
What are the key properties of 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 407.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16810524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).