3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile

C13H13N5S — CID 71187188

IUPAC3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile
SMILESN#Cc1cccc(-c2nsc(N3CCNCC3)n2)c1
InChIInChI=1S/C13H13N5S/c14-9-10-2-1-3-11(8-10)12-16-13(19-17-12)18-6-4-15-5-7-18/h1-3,8,15H,4-7H2
InChIKeyLYMZOLLRSQBFSL-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.49
Rot. Bonds2

About 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile

3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile (PubChem CID 71187188) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile
PubChem CID71187188
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile
SMILESN#Cc1cccc(-c2nsc(N3CCNCC3)n2)c1
InChIInChI=1S/C13H13N5S/c14-9-10-2-1-3-11(8-10)12-16-13(19-17-12)18-6-4-15-5-7-18/h1-3,8,15H,4-7H2
InChIKeyLYMZOLLRSQBFSL-UHFFFAOYSA-N
XLogP1.49
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Phenyl-(1,2,4)thiadiazol-5-yl)-piperazine
CID 2777760
5-(1,4-Diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole
CID 2737169
N1-(tert-butyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 2809272
3-[4-Amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 90645148
3-[5-(3-Cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile
CID 57402418
5-(1,4-Diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
CID 25272481
2-[4-(3-Benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanamine
CID 811229
N-Ethyl-3-phenyl-1,2,4-thiadiazol-5-amine
CID 12725098
N-benzyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
CID 122154059
3-[(4-Fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole
CID 59362053
1-[3-(2-Fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazine
CID 68775720
2-Fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile
CID 70974830

Frequently Asked Questions

What is the IUPAC name of 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile?
The IUPAC name of 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile (CID 71187188) is 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile.
What is the SMILES notation for 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile?
The canonical SMILES for 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile is N#Cc1cccc(-c2nsc(N3CCNCC3)n2)c1.
What is the InChIKey of 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile?
The InChIKey is LYMZOLLRSQBFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-9-10-2-1-3-11(8-10)12-16-13(19-17-12)18-6-4-15-5-7-18/h1-3,8,15H,4-7H2.
What are the key properties of 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile?
3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile has a molecular weight of 271.35 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile is sourced from PubChem (CID 71187188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).