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

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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).