1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine

C6H9F3N4S — CID 107305352

IUPAC1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine
SMILESCC(N)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H9F3N4S/c1-3(10)2-11-5-12-4(13-14-5)6(7,8)9/h3H,2,10H2,1H3,(H,11,12,13)
InChIKeyZFZRJSGCZIHLKP-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.32
Rot. Bonds3

About 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine

1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine (PubChem CID 107305352) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine
PubChem CID107305352
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine
SMILESCC(N)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H9F3N4S/c1-3(10)2-11-5-12-4(13-14-5)6(7,8)9/h3H,2,10H2,1H3,(H,11,12,13)
InChIKeyZFZRJSGCZIHLKP-UHFFFAOYSA-N
XLogP1.32
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine?
The IUPAC name of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine (CID 107305352) is 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine?
The canonical SMILES for 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine is CC(N)CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine?
The InChIKey is ZFZRJSGCZIHLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c1-3(10)2-11-5-12-4(13-14-5)6(7,8)9/h3H,2,10H2,1H3,(H,11,12,13).
What are the key properties of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine?
1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine has a molecular weight of 226.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine is sourced from PubChem (CID 107305352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).