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

C12H18F3N5S — CID 114352814

IUPAC4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine
SMILESCC(C)C(CCN)CCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C12H18F3N5S/c1-7(2)8(5-6-16)3-4-9-19-20-10(12(13,14)15)17-18-11(20)21-9/h7-8H,3-6,16H2,1-2H3
InChIKeyBEJRAUGYOVFTIX-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.76
Rot. Bonds6

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

4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine (PubChem CID 114352814) has the molecular formula C12H18F3N5S and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine.

Molecular Properties

Compound Name4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine
PubChem CID114352814
Molecular FormulaC12H18F3N5S
Molecular Weight321.37 g/mol
Exact Mass321.12
IUPAC Name4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine
SMILESCC(C)C(CCN)CCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C12H18F3N5S/c1-7(2)8(5-6-16)3-4-9-19-20-10(12(13,14)15)17-18-11(20)21-9/h7-8H,3-6,16H2,1-2H3
InChIKeyBEJRAUGYOVFTIX-UHFFFAOYSA-N
XLogP2.76
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine?
The IUPAC name of 4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine (CID 114352814) is 4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine.
What is the SMILES notation for 4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine?
The canonical SMILES for 4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine is CC(C)C(CCN)CCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine?
The InChIKey is BEJRAUGYOVFTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5S/c1-7(2)8(5-6-16)3-4-9-19-20-10(12(13,14)15)17-18-11(20)21-9/h7-8H,3-6,16H2,1-2H3.
What are the key properties of 4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine?
4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine has a molecular weight of 321.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine is sourced from PubChem (CID 114352814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).