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

C12H16F3N5S — CID 114353628

IUPACN-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1nn2c(C3CCCCC3)nnc2s1
InChIInChI=1S/C12H16F3N5S/c13-12(14,15)7-16-6-9-19-20-10(17-18-11(20)21-9)8-4-2-1-3-5-8/h8,16H,1-7H2
InChIKeyVSBGKJOYVACBGO-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.89
Rot. Bonds4

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

N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 114353628) has the molecular formula C12H16F3N5S and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID114353628
Molecular FormulaC12H16F3N5S
Molecular Weight319.36 g/mol
Exact Mass319.11
IUPAC NameN-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1nn2c(C3CCCCC3)nnc2s1
InChIInChI=1S/C12H16F3N5S/c13-12(14,15)7-16-6-9-19-20-10(17-18-11(20)21-9)8-4-2-1-3-5-8/h8,16H,1-7H2
InChIKeyVSBGKJOYVACBGO-UHFFFAOYSA-N
XLogP2.89
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
CID 114355890
1-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylmethanamine
CID 114355673
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopentanamine
CID 114354348
2,2,2-trifluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
CID 114351983
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,1,1-trifluoropropan-2-ol
CID 114356354
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114355495
3-cyclopentyl-6-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355497
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-piperidin-1-ylpropan-1-one
CID 110385811
5-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
CID 114352770
6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355979
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354441
N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine
CID 114355897

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine (CID 114353628) is N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1nn2c(C3CCCCC3)nnc2s1.
What is the InChIKey of N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is VSBGKJOYVACBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5S/c13-12(14,15)7-16-6-9-19-20-10(17-18-11(20)21-9)8-4-2-1-3-5-8/h8,16H,1-7H2.
What are the key properties of N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 319.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 114353628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).