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

C20H19ClN4OS — CID 16807634

IUPAC5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccccc3Cl)N(C)Cc3ccccc3)c(O)n2n1
InChIInChI=1S/C20H19ClN4OS/c1-13-22-20-25(23-13)19(26)18(27-20)17(15-10-6-7-11-16(15)21)24(2)12-14-8-4-3-5-9-14/h3-11,17,26H,12H2,1-2H3
InChIKeyFIDRHXFFJQWSMH-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.68
Rot. Bonds5

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

5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16807634) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID16807634
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccccc3Cl)N(C)Cc3ccccc3)c(O)n2n1
InChIInChI=1S/C20H19ClN4OS/c1-13-22-20-25(23-13)19(26)18(27-20)17(15-10-6-7-11-16(15)21)24(2)12-14-8-4-3-5-9-14/h3-11,17,26H,12H2,1-2H3
InChIKeyFIDRHXFFJQWSMH-UHFFFAOYSA-N
XLogP4.68
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16807634) is 5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccccc3Cl)N(C)Cc3ccccc3)c(O)n2n1.
What is the InChIKey of 5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is FIDRHXFFJQWSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-13-22-20-25(23-13)19(26)18(27-20)17(15-10-6-7-11-16(15)21)24(2)12-14-8-4-3-5-9-14/h3-11,17,26H,12H2,1-2H3.
What are the key properties of 5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 398.92 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(methyl)amino]-(2-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16807634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).