[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine

C12H10F3N5S — CID 115458249

IUPAC[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc3cc(C(F)(F)F)ccc3s2)nn1
InChIInChI=1S/C12H10F3N5S/c13-12(14,15)7-1-2-10-9(3-7)17-11(21-10)6-20-5-8(4-16)18-19-20/h1-3,5H,4,6,16H2
InChIKeyMFQAXZBMLWZBAB-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.41
Rot. Bonds3

About [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine

[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine (PubChem CID 115458249) has the molecular formula C12H10F3N5S and a molecular weight of 313.31 g/mol. Its IUPAC name is [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine
PubChem CID115458249
Molecular FormulaC12H10F3N5S
Molecular Weight313.31 g/mol
Exact Mass313.06
IUPAC Name[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc3cc(C(F)(F)F)ccc3s2)nn1
InChIInChI=1S/C12H10F3N5S/c13-12(14,15)7-1-2-10-9(3-7)17-11(21-10)6-20-5-8(4-16)18-19-20/h1-3,5H,4,6,16H2
InChIKeyMFQAXZBMLWZBAB-UHFFFAOYSA-N
XLogP2.41
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine (CID 115458249) is [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine is NCc1cn(Cc2nc3cc(C(F)(F)F)ccc3s2)nn1.
What is the InChIKey of [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is MFQAXZBMLWZBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5S/c13-12(14,15)7-1-2-10-9(3-7)17-11(21-10)6-20-5-8(4-16)18-19-20/h1-3,5H,4,6,16H2.
What are the key properties of [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine?
[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 313.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 115458249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).