1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile

C12H13N7S — CID 62951049

IUPAC1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNCc1c(-n2cnc(C#N)n2)nc2sccn12
InChIInChI=1S/C12H13N7S/c1-2-3-14-7-9-11(16-12-18(9)4-5-20-12)19-8-15-10(6-13)17-19/h4-5,8,14H,2-3,7H2,1H3
InChIKeyWBWUHUDGWYHSEU-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.35
Rot. Bonds5

About 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile

1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62951049) has the molecular formula C12H13N7S and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile
PubChem CID62951049
Molecular FormulaC12H13N7S
Molecular Weight287.35 g/mol
Exact Mass287.10
IUPAC Name1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNCc1c(-n2cnc(C#N)n2)nc2sccn12
InChIInChI=1S/C12H13N7S/c1-2-3-14-7-9-11(16-12-18(9)4-5-20-12)19-8-15-10(6-13)17-19/h4-5,8,14H,2-3,7H2,1H3
InChIKeyWBWUHUDGWYHSEU-UHFFFAOYSA-N
XLogP1.35
TPSA83.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(2-ethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]propan-1-amine
CID 43476440
N-butyl-N-methyl-5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 43476286
3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]propanenitrile
CID 43771524
N-[[6-(4,5-dimethylimidazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine
CID 62349710
3-methyl-4-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]piperazin-2-one
CID 63608220
3-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropan-1-ol
CID 66127925
N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]pentan-1-amine
CID 115599064
N-[[6-(2-iodophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]propan-1-amine
CID 43479817
N-[(6-phenylsulfanylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine
CID 63804515
N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 43570377
2-methyl-1-[methyl-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]amino]propan-2-ol
CID 79390755
1-[5-(ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]pyrazole-3-carboxamide
CID 64782872

Frequently Asked Questions

What is the IUPAC name of 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile (CID 62951049) is 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile is CCCNCc1c(-n2cnc(C#N)n2)nc2sccn12.
What is the InChIKey of 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is WBWUHUDGWYHSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7S/c1-2-3-14-7-9-11(16-12-18(9)4-5-20-12)19-8-15-10(6-13)17-19/h4-5,8,14H,2-3,7H2,1H3.
What are the key properties of 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile?
1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 287.35 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62951049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).