3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile

C11H6F3N3S — CID 79376141

IUPAC3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cc(F)c(F)cc2F)c1C#N
InChIInChI=1S/C11H6F3N3S/c1-5-6(4-15)11(18-17-5)16-10-3-8(13)7(12)2-9(10)14/h2-3,16H,1H3
InChIKeyABNSCRXTHDDSMI-UHFFFAOYSA-N
MW269.25 g/mol
LogP3.48
Rot. Bonds2

About 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile

3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile (PubChem CID 79376141) has the molecular formula C11H6F3N3S and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
PubChem CID79376141
Molecular FormulaC11H6F3N3S
Molecular Weight269.25 g/mol
Exact Mass269.02
IUPAC Name3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cc(F)c(F)cc2F)c1C#N
InChIInChI=1S/C11H6F3N3S/c1-5-6(4-15)11(18-17-5)16-10-3-8(13)7(12)2-9(10)14/h2-3,16H,1H3
InChIKeyABNSCRXTHDDSMI-UHFFFAOYSA-N
XLogP3.48
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile (CID 79376141) is 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2cc(F)c(F)cc2F)c1C#N.
What is the InChIKey of 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile?
The InChIKey is ABNSCRXTHDDSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3S/c1-5-6(4-15)11(18-17-5)16-10-3-8(13)7(12)2-9(10)14/h2-3,16H,1H3.
What are the key properties of 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile has a molecular weight of 269.25 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79376141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).