2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine

C9H8F3N7S — CID 107495977

IUPAC2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C9H8F3N7S/c10-9(11,12)7-15-16-8-19(7)17-6(20-8)5-3-18(2-1-13)4-14-5/h3-4H,1-2,13H2
InChIKeyALKPUIPMKYJKQR-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.03
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine

2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine (PubChem CID 107495977) has the molecular formula C9H8F3N7S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine
PubChem CID107495977
Molecular FormulaC9H8F3N7S
Molecular Weight303.27 g/mol
Exact Mass303.05
IUPAC Name2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C9H8F3N7S/c10-9(11,12)7-15-16-8-19(7)17-6(20-8)5-3-18(2-1-13)4-14-5/h3-4H,1-2,13H2
InChIKeyALKPUIPMKYJKQR-UHFFFAOYSA-N
XLogP1.03
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine (CID 107495977) is 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine is NCCn1cnc(-c2nn3c(C(F)(F)F)nnc3s2)c1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine?
The InChIKey is ALKPUIPMKYJKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N7S/c10-9(11,12)7-15-16-8-19(7)17-6(20-8)5-3-18(2-1-13)4-14-5/h3-4H,1-2,13H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine?
2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine has a molecular weight of 303.27 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]imidazol-1-yl]ethanamine is sourced from PubChem (CID 107495977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).