N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine

C6H6F3N5S — CID 114352771

IUPACN-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
SMILESCNCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C6H6F3N5S/c1-10-2-3-13-14-4(6(7,8)9)11-12-5(14)15-3/h10H,2H2,1H3
InChIKeyDVIDFHXESQOLRS-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.92
Rot. Bonds2

About N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine

N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine (PubChem CID 114352771) has the molecular formula C6H6F3N5S and a molecular weight of 237.21 g/mol. Its IUPAC name is N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
PubChem CID114352771
Molecular FormulaC6H6F3N5S
Molecular Weight237.21 g/mol
Exact Mass237.03
IUPAC NameN-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
SMILESCNCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C6H6F3N5S/c1-10-2-3-13-14-4(6(7,8)9)11-12-5(14)15-3/h10H,2H2,1H3
InChIKeyDVIDFHXESQOLRS-UHFFFAOYSA-N
XLogP0.92
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The IUPAC name of N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine (CID 114352771) is N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine is CNCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The InChIKey is DVIDFHXESQOLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N5S/c1-10-2-3-13-14-4(6(7,8)9)11-12-5(14)15-3/h10H,2H2,1H3.
What are the key properties of N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine has a molecular weight of 237.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine is sourced from PubChem (CID 114352771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).