N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C9H10F3N5S — CID 80624836

IUPACN-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-n2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C9H10F3N5S/c1-2-13-5-7-14-15-8(18-7)17-4-3-6(16-17)9(10,11)12/h3-4,13H,2,5H2,1H3
InChIKeyKGPLNMUOOAFLLZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.85
Rot. Bonds4

About N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80624836) has the molecular formula C9H10F3N5S and a molecular weight of 277.28 g/mol. Its IUPAC name is N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80624836
Molecular FormulaC9H10F3N5S
Molecular Weight277.28 g/mol
Exact Mass277.06
IUPAC NameN-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-n2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C9H10F3N5S/c1-2-13-5-7-14-15-8(18-7)17-4-3-6(16-17)9(10,11)12/h3-4,13H,2,5H2,1H3
InChIKeyKGPLNMUOOAFLLZ-UHFFFAOYSA-N
XLogP1.85
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80624836) is N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(-n2ccc(C(F)(F)F)n2)s1.
What is the InChIKey of N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is KGPLNMUOOAFLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c1-2-13-5-7-14-15-8(18-7)17-4-3-6(16-17)9(10,11)12/h3-4,13H,2,5H2,1H3.
What are the key properties of N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 277.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80624836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).