3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C11H14N6OS2 — CID 63808104

IUPAC3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNCc1c(Sc2n[nH]c(=O)n2C)nc2sccn12
InChIInChI=1S/C11H14N6OS2/c1-3-12-6-7-8(13-10-17(7)4-5-19-10)20-11-15-14-9(18)16(11)2/h4-5,12H,3,6H2,1-2H3,(H,14,18)
InChIKeyNKZGJMZTONXKRZ-UHFFFAOYSA-N
MW310.41 g/mol
LogP1.08
Rot. Bonds5

About 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 63808104) has the molecular formula C11H14N6OS2 and a molecular weight of 310.41 g/mol. Its IUPAC name is 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID63808104
Molecular FormulaC11H14N6OS2
Molecular Weight310.41 g/mol
Exact Mass310.07
IUPAC Name3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNCc1c(Sc2n[nH]c(=O)n2C)nc2sccn12
InChIInChI=1S/C11H14N6OS2/c1-3-12-6-7-8(13-10-17(7)4-5-19-10)20-11-15-14-9(18)16(11)2/h4-5,12H,3,6H2,1-2H3,(H,14,18)
InChIKeyNKZGJMZTONXKRZ-UHFFFAOYSA-N
XLogP1.08
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(2-aminopropyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63817826
N-[(6-methylsulfanylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 63813892
N-[(6-pyrimidin-2-ylsulfanylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 63805833
N-[(6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 63808415
N-[[6-(3-methylphenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine
CID 63813445
N-[[6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine
CID 102926145
N-[(6-phenylsulfanylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine
CID 63804515
3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63835596
N-cyclopropyl-N-ethyl-5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 43476423
3-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropan-1-ol
CID 66127925
2-methyl-N-[(6-thiophen-2-ylsulfanylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-2-amine
CID 63804994
N-[[6-(4,5-dimethylimidazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine
CID 62349710

Frequently Asked Questions

What is the IUPAC name of 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 63808104) is 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCNCc1c(Sc2n[nH]c(=O)n2C)nc2sccn12.
What is the InChIKey of 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is NKZGJMZTONXKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6OS2/c1-3-12-6-7-8(13-10-17(7)4-5-19-10)20-11-15-14-9(18)16(11)2/h4-5,12H,3,6H2,1-2H3,(H,14,18).
What are the key properties of 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.41 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63808104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).