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

C14H14F3N3S — CID 133335502

IUPAC3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C2CC2)ns1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3S/c1-8(9-4-6-11(7-5-9)14(15,16)17)18-13-19-12(20-21-13)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,18,19,20)
InChIKeyWDKRQBOSOOXNAL-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.61
Rot. Bonds4

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

3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133335502) has the molecular formula C14H14F3N3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID133335502
Molecular FormulaC14H14F3N3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C2CC2)ns1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3S/c1-8(9-4-6-11(7-5-9)14(15,16)17)18-13-19-12(20-21-13)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,18,19,20)
InChIKeyWDKRQBOSOOXNAL-UHFFFAOYSA-N
XLogP4.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine (CID 133335502) is 3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine is CC(Nc1nc(C2CC2)ns1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is WDKRQBOSOOXNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3S/c1-8(9-4-6-11(7-5-9)14(15,16)17)18-13-19-12(20-21-13)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,18,19,20).
What are the key properties of 3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine?
3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 313.35 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133335502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).