2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C8H12F3N4S+ — CID 3433177

IUPAC2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESC[NH+]1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C8H11F3N4S/c1-14-2-4-15(5-3-14)7-13-12-6(16-7)8(9,10)11/h2-5H2,1H3/p+1
InChIKeyQJSFDLRMJWUTTC-UHFFFAOYSA-O
MW253.27 g/mol
LogP-0.11
Rot. Bonds1

About 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 3433177) has the molecular formula C8H12F3N4S+ and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID3433177
Molecular FormulaC8H12F3N4S+
Molecular Weight253.27 g/mol
Exact Mass253.07
IUPAC Name2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESC[NH+]1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C8H11F3N4S/c1-14-2-4-15(5-3-14)7-13-12-6(16-7)8(9,10)11/h2-5H2,1H3/p+1
InChIKeyQJSFDLRMJWUTTC-UHFFFAOYSA-O
XLogP-0.11
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 3433177) is 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is C[NH+]1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is QJSFDLRMJWUTTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11F3N4S/c1-14-2-4-15(5-3-14)7-13-12-6(16-7)8(9,10)11/h2-5H2,1H3/p+1.
What are the key properties of 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 253.27 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 3433177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).