3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile

C12H8F3N3OS — CID 79375456

IUPAC3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cccc(OC(F)(F)F)c2)c1C#N
InChIInChI=1S/C12H8F3N3OS/c1-7-10(6-16)11(20-18-7)17-8-3-2-4-9(5-8)19-12(13,14)15/h2-5,17H,1H3
InChIKeyMSJNYLUNAGXWSZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.97
Rot. Bonds3

About 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile

3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile (PubChem CID 79375456) has the molecular formula C12H8F3N3OS and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile
PubChem CID79375456
Molecular FormulaC12H8F3N3OS
Molecular Weight299.28 g/mol
Exact Mass299.03
IUPAC Name3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cccc(OC(F)(F)F)c2)c1C#N
InChIInChI=1S/C12H8F3N3OS/c1-7-10(6-16)11(20-18-7)17-8-3-2-4-9(5-8)19-12(13,14)15/h2-5,17H,1H3
InChIKeyMSJNYLUNAGXWSZ-UHFFFAOYSA-N
XLogP3.97
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile (CID 79375456) is 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2cccc(OC(F)(F)F)c2)c1C#N.
What is the InChIKey of 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile?
The InChIKey is MSJNYLUNAGXWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3OS/c1-7-10(6-16)11(20-18-7)17-8-3-2-4-9(5-8)19-12(13,14)15/h2-5,17H,1H3.
What are the key properties of 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile?
3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile has a molecular weight of 299.28 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(trifluoromethoxy)anilino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).