5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine

C9H14F3N5S — CID 80606721

IUPAC5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CN2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C9H14F3N5S/c10-9(11,12)6-17-3-1-16(2-4-17)5-7-14-15-8(13)18-7/h1-6H2,(H2,13,15)
InChIKeyFRSPVDQWBVULHR-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.80
Rot. Bonds3

About 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine

5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80606721) has the molecular formula C9H14F3N5S and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80606721
Molecular FormulaC9H14F3N5S
Molecular Weight281.31 g/mol
Exact Mass281.09
IUPAC Name5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CN2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C9H14F3N5S/c10-9(11,12)6-17-3-1-16(2-4-17)5-7-14-15-8(13)18-7/h1-6H2,(H2,13,15)
InChIKeyFRSPVDQWBVULHR-UHFFFAOYSA-N
XLogP0.80
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 80606721) is 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(CN2CCN(CC(F)(F)F)CC2)s1.
What is the InChIKey of 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FRSPVDQWBVULHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5S/c10-9(11,12)6-17-3-1-16(2-4-17)5-7-14-15-8(13)18-7/h1-6H2,(H2,13,15).
What are the key properties of 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 281.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80606721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).