4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile

C12H7N3S — CID 2742456

IUPAC4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#CCc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C12H7N3S/c13-6-5-12-15-11(8-16-12)10-3-1-9(7-14)2-4-10/h1-4,8H,5H2
InChIKeySVCITPHNDXGZOF-UHFFFAOYSA-N
MW225.28 g/mol
LogP2.75
Rot. Bonds2

About 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 2742456) has the molecular formula C12H7N3S and a molecular weight of 225.28 g/mol. Its IUPAC name is 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID2742456
Molecular FormulaC12H7N3S
Molecular Weight225.28 g/mol
Exact Mass225.04
IUPAC Name4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#CCc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C12H7N3S/c13-6-5-12-15-11(8-16-12)10-3-1-9(7-14)2-4-10/h1-4,8H,5H2
InChIKeySVCITPHNDXGZOF-UHFFFAOYSA-N
XLogP2.75
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile (CID 2742456) is 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile is N#CCc1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is SVCITPHNDXGZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3S/c13-6-5-12-15-11(8-16-12)10-3-1-9(7-14)2-4-10/h1-4,8H,5H2.
What are the key properties of 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 225.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 2742456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).