5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H28N4O4S — CID 91821637

IUPAC5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC
InChIInChI=1S/C21H28N4O4S/c1-24(13-8-6-5-7-9-13)16(19-20(26)25-21(30-19)22-12-23-25)14-10-11-15(27-2)18(29-4)17(14)28-3/h10-13,16,26H,5-9H2,1-4H3
InChIKeyDTVJKSGJANEMOM-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.88
Rot. Bonds7

About 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 91821637) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID91821637
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC
InChIInChI=1S/C21H28N4O4S/c1-24(13-8-6-5-7-9-13)16(19-20(26)25-21(30-19)22-12-23-25)14-10-11-15(27-2)18(29-4)17(14)28-3/h10-13,16,26H,5-9H2,1-4H3
InChIKeyDTVJKSGJANEMOM-UHFFFAOYSA-N
XLogP3.88
TPSA81.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 91821637) is 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC.
What is the InChIKey of 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is DTVJKSGJANEMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-24(13-8-6-5-7-9-13)16(19-20(26)25-21(30-19)22-12-23-25)14-10-11-15(27-2)18(29-4)17(14)28-3/h10-13,16,26H,5-9H2,1-4H3.
What are the key properties of 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 432.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclohexyl(methyl)amino]-(2,3,4-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 91821637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).