5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine

C13H14F3N3S — CID 107647887

IUPAC5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC(C)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C13H14F3N3S/c1-3-11-18-19-12(20-11)17-8(2)9-5-4-6-10(7-9)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyODTSSEOWCZWLFD-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.29
Rot. Bonds4

About 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine

5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 107647887) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID107647887
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC(C)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C13H14F3N3S/c1-3-11-18-19-12(20-11)17-8(2)9-5-4-6-10(7-9)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyODTSSEOWCZWLFD-UHFFFAOYSA-N
XLogP4.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine (CID 107647887) is 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine is CCc1nnc(NC(C)c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ODTSSEOWCZWLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-3-11-18-19-12(20-11)17-8(2)9-5-4-6-10(7-9)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,19).
What are the key properties of 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine?
5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 301.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107647887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).