6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

C17H19N7OS — CID 97436503

IUPAC6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
SMILESCCO[C@H](C)c1nc(Cn2cncn2)nn1-c1ccc2nc(C)sc2c1
InChIInChI=1S/C17H19N7OS/c1-4-25-11(2)17-21-16(8-23-10-18-9-19-23)22-24(17)13-5-6-14-15(7-13)26-12(3)20-14/h5-7,9-11H,4,8H2,1-3H3/t11-/m1/s1
InChIKeyBSZTVSJXPHNKQU-LLVKDONJSA-N
MW369.45 g/mol
LogP2.92
Rot. Bonds6

About 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole (PubChem CID 97436503) has the molecular formula C17H19N7OS and a molecular weight of 369.45 g/mol. Its IUPAC name is 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
PubChem CID97436503
Molecular FormulaC17H19N7OS
Molecular Weight369.45 g/mol
Exact Mass369.14
IUPAC Name6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
SMILESCCO[C@H](C)c1nc(Cn2cncn2)nn1-c1ccc2nc(C)sc2c1
InChIInChI=1S/C17H19N7OS/c1-4-25-11(2)17-21-16(8-23-10-18-9-19-23)22-24(17)13-5-6-14-15(7-13)26-12(3)20-14/h5-7,9-11H,4,8H2,1-3H3/t11-/m1/s1
InChIKeyBSZTVSJXPHNKQU-LLVKDONJSA-N
XLogP2.92
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
CID 72875110
2-methyl-6-[5-[(3R)-oxolan-3-yl]-3-propan-2-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole
CID 95128563
2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol
CID 167809428
2-methyl-6-(2-methylpropoxy)-1,3-benzothiazole
CID 58125430
1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 72869702
6-methyl-N-propyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-amine
CID 80654333
ethane;4-[(2-methyl-1,3-benzothiazol-6-yl)methyl]morpholine
CID 145100782
[6-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-yl]hydrazine
CID 80655682
5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
CID 72893683
2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol
CID 116994009
6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole
CID 167784275
1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
CID 90124996

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole (CID 97436503) is 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole is CCO[C@H](C)c1nc(Cn2cncn2)nn1-c1ccc2nc(C)sc2c1.
What is the InChIKey of 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole?
The InChIKey is BSZTVSJXPHNKQU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N7OS/c1-4-25-11(2)17-21-16(8-23-10-18-9-19-23)22-24(17)13-5-6-14-15(7-13)26-12(3)20-14/h5-7,9-11H,4,8H2,1-3H3/t11-/m1/s1.
What are the key properties of 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole?
6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole has a molecular weight of 369.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 97436503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).