3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine

C4H5F3N4S — CID 21298777

IUPAC3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nc(NCC(F)(F)F)ns1
InChIInChI=1S/C4H5F3N4S/c5-4(6,7)1-9-3-10-2(8)12-11-3/h1H2,(H3,8,9,10,11)
InChIKeyYZUQMEFYKXKFBZ-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.09
Rot. Bonds2

About 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine

3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine (PubChem CID 21298777) has the molecular formula C4H5F3N4S and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine
PubChem CID21298777
Molecular FormulaC4H5F3N4S
Molecular Weight198.17 g/mol
Exact Mass198.02
IUPAC Name3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nc(NCC(F)(F)F)ns1
InChIInChI=1S/C4H5F3N4S/c5-4(6,7)1-9-3-10-2(8)12-11-3/h1H2,(H3,8,9,10,11)
InChIKeyYZUQMEFYKXKFBZ-UHFFFAOYSA-N
XLogP1.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine (CID 21298777) is 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine is Nc1nc(NCC(F)(F)F)ns1.
What is the InChIKey of 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is YZUQMEFYKXKFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4S/c5-4(6,7)1-9-3-10-2(8)12-11-3/h1H2,(H3,8,9,10,11).
What are the key properties of 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine?
3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 198.17 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 21298777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).