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

C9H12F3N5S — CID 114352887

IUPAC2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H12F3N5S/c1-2-5(4-13)3-6-16-17-7(9(10,11)12)14-15-8(17)18-6/h5H,2-4,13H2,1H3
InChIKeyUIDLQBGBCVHGQI-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.73
Rot. Bonds4

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

2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine (PubChem CID 114352887) has the molecular formula C9H12F3N5S and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine
PubChem CID114352887
Molecular FormulaC9H12F3N5S
Molecular Weight279.29 g/mol
Exact Mass279.08
IUPAC Name2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H12F3N5S/c1-2-5(4-13)3-6-16-17-7(9(10,11)12)14-15-8(17)18-6/h5H,2-4,13H2,1H3
InChIKeyUIDLQBGBCVHGQI-UHFFFAOYSA-N
XLogP1.73
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine (CID 114352887) is 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine is CCC(CN)Cc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine?
The InChIKey is UIDLQBGBCVHGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5S/c1-2-5(4-13)3-6-16-17-7(9(10,11)12)14-15-8(17)18-6/h5H,2-4,13H2,1H3.
What are the key properties of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine?
2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine has a molecular weight of 279.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine is sourced from PubChem (CID 114352887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).