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

C8H10F3N5S — CID 114352849

IUPACN-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine
SMILESCCCNCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C8H10F3N5S/c1-2-3-12-4-5-15-16-6(8(9,10)11)13-14-7(16)17-5/h12H,2-4H2,1H3
InChIKeyLMDYKTDUKIREAV-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.70
Rot. Bonds4

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

N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine (PubChem CID 114352849) has the molecular formula C8H10F3N5S and a molecular weight of 265.26 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine
PubChem CID114352849
Molecular FormulaC8H10F3N5S
Molecular Weight265.26 g/mol
Exact Mass265.06
IUPAC NameN-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine
SMILESCCCNCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C8H10F3N5S/c1-2-3-12-4-5-15-16-6(8(9,10)11)13-14-7(16)17-5/h12H,2-4H2,1H3
InChIKeyLMDYKTDUKIREAV-UHFFFAOYSA-N
XLogP1.70
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine (CID 114352849) is N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine is CCCNCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine?
The InChIKey is LMDYKTDUKIREAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N5S/c1-2-3-12-4-5-15-16-6(8(9,10)11)13-14-7(16)17-5/h12H,2-4H2,1H3.
What are the key properties of N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine?
N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine has a molecular weight of 265.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]propan-1-amine is sourced from PubChem (CID 114352849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).