3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile

C13H12FN3S — CID 54868497

IUPAC3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2cc(C#N)cc(F)c2C)s1
InChIInChI=1S/C13H12FN3S/c1-8-12(14)3-10(5-15)4-13(8)17-7-11-6-16-9(2)18-11/h3-4,6,17H,7H2,1-2H3
InChIKeyGNOBFJNEUCNQTE-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.38
Rot. Bonds3

About 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile

3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 54868497) has the molecular formula C13H12FN3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
PubChem CID54868497
Molecular FormulaC13H12FN3S
Molecular Weight261.32 g/mol
Exact Mass261.07
IUPAC Name3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2cc(C#N)cc(F)c2C)s1
InChIInChI=1S/C13H12FN3S/c1-8-12(14)3-10(5-15)4-13(8)17-7-11-6-16-9(2)18-11/h3-4,6,17H,7H2,1-2H3
InChIKeyGNOBFJNEUCNQTE-UHFFFAOYSA-N
XLogP3.38
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (CID 54868497) is 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is Cc1ncc(CNc2cc(C#N)cc(F)c2C)s1.
What is the InChIKey of 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is GNOBFJNEUCNQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-8-12(14)3-10(5-15)4-13(8)17-7-11-6-16-9(2)18-11/h3-4,6,17H,7H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile has a molecular weight of 261.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 54868497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).