3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile

C13H13N3S — CID 55034485

IUPAC3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile
SMILESCCCc1nc(-c2cccc(C#N)c2)c(N)s1
InChIInChI=1S/C13H13N3S/c1-2-4-11-16-12(13(15)17-11)10-6-3-5-9(7-10)8-14/h3,5-7H,2,4,15H2,1H3
InChIKeyQLQZFLAVOISQAB-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.22
Rot. Bonds3

About 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile

3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile (PubChem CID 55034485) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile
PubChem CID55034485
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile
SMILESCCCc1nc(-c2cccc(C#N)c2)c(N)s1
InChIInChI=1S/C13H13N3S/c1-2-4-11-16-12(13(15)17-11)10-6-3-5-9(7-10)8-14/h3,5-7H,2,4,15H2,1H3
InChIKeyQLQZFLAVOISQAB-UHFFFAOYSA-N
XLogP3.22
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile?
The IUPAC name of 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile (CID 55034485) is 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile.
What is the SMILES notation for 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile?
The canonical SMILES for 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile is CCCc1nc(-c2cccc(C#N)c2)c(N)s1.
What is the InChIKey of 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile?
The InChIKey is QLQZFLAVOISQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-2-4-11-16-12(13(15)17-11)10-6-3-5-9(7-10)8-14/h3,5-7H,2,4,15H2,1H3.
What are the key properties of 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile?
3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile has a molecular weight of 243.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile is sourced from PubChem (CID 55034485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).