5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C18H22N4OS — CID 91632958

IUPAC5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccccc3)N3CCCCCC3)c(O)n2n1
InChIInChI=1S/C18H22N4OS/c1-13-19-18-22(20-13)17(23)16(24-18)15(14-9-5-4-6-10-14)21-11-7-2-3-8-12-21/h4-6,9-10,15,23H,2-3,7-8,11-12H2,1H3
InChIKeyUAZKEBZRLXTTJK-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.77
Rot. Bonds3

About 5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 91632958) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID91632958
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccccc3)N3CCCCCC3)c(O)n2n1
InChIInChI=1S/C18H22N4OS/c1-13-19-18-22(20-13)17(23)16(24-18)15(14-9-5-4-6-10-14)21-11-7-2-3-8-12-21/h4-6,9-10,15,23H,2-3,7-8,11-12H2,1H3
InChIKeyUAZKEBZRLXTTJK-UHFFFAOYSA-N
XLogP3.77
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
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-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 91632958) is 5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccccc3)N3CCCCCC3)c(O)n2n1.
What is the InChIKey of 5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is UAZKEBZRLXTTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13-19-18-22(20-13)17(23)16(24-18)15(14-9-5-4-6-10-14)21-11-7-2-3-8-12-21/h4-6,9-10,15,23H,2-3,7-8,11-12H2,1H3.
What are the key properties of 5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 342.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 91632958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).