(E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine

C7H9F3N4S — CID 114449996

IUPAC(E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine
SMILESNC/C=C/CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N4S/c8-7(9,10)5-13-14-6(15-5)12-4-2-1-3-11/h1-2H,3-4,11H2,(H,12,14)/b2-1+
InChIKeyKUFVTMGPXJOFDL-OWOJBTEDSA-N
MW238.24 g/mol
LogP1.48
Rot. Bonds4

About (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine

(E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine (PubChem CID 114449996) has the molecular formula C7H9F3N4S and a molecular weight of 238.24 g/mol. Its IUPAC name is (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine
PubChem CID114449996
Molecular FormulaC7H9F3N4S
Molecular Weight238.24 g/mol
Exact Mass238.05
IUPAC Name(E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine
SMILESNC/C=C/CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N4S/c8-7(9,10)5-13-14-6(15-5)12-4-2-1-3-11/h1-2H,3-4,11H2,(H,12,14)/b2-1+
InChIKeyKUFVTMGPXJOFDL-OWOJBTEDSA-N
XLogP1.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine?
The IUPAC name of (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine (CID 114449996) is (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine is NC/C=C/CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine?
The InChIKey is KUFVTMGPXJOFDL-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H9F3N4S/c8-7(9,10)5-13-14-6(15-5)12-4-2-1-3-11/h1-2H,3-4,11H2,(H,12,14)/b2-1+.
What are the key properties of (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine?
(E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine has a molecular weight of 238.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine is sourced from PubChem (CID 114449996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).