5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine

C12H14F3N3S — CID 122483328

IUPAC5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine
SMILESC=C/C=C(\C=C/CC(F)(F)F)CCc1nnc(N)s1
InChIInChI=1S/C12H14F3N3S/c1-2-4-9(5-3-8-12(13,14)15)6-7-10-17-18-11(16)19-10/h2-5H,1,6-8H2,(H2,16,18)/b5-3-,9-4+
InChIKeyJCODUPSSFJMZLF-LWUTYWFWSA-N
MW289.33 g/mol
LogP3.67
Rot. Bonds6

About 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine

5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine (PubChem CID 122483328) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine
PubChem CID122483328
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine
SMILESC=C/C=C(\C=C/CC(F)(F)F)CCc1nnc(N)s1
InChIInChI=1S/C12H14F3N3S/c1-2-4-9(5-3-8-12(13,14)15)6-7-10-17-18-11(16)19-10/h2-5H,1,6-8H2,(H2,16,18)/b5-3-,9-4+
InChIKeyJCODUPSSFJMZLF-LWUTYWFWSA-N
XLogP3.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine (CID 122483328) is 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine is C=C/C=C(\C=C/CC(F)(F)F)CCc1nnc(N)s1.
What is the InChIKey of 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JCODUPSSFJMZLF-LWUTYWFWSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-2-4-9(5-3-8-12(13,14)15)6-7-10-17-18-11(16)19-10/h2-5H,1,6-8H2,(H2,16,18)/b5-3-,9-4+.
What are the key properties of 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine?
5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 289.33 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z,3Z)-7,7,7-trifluoro-3-prop-2-enylidenehept-4-enyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 122483328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).