2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride

C8H12ClF3N4S — CID 75525547

IUPAC2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride
SMILESCl.FC(F)(F)c1nnc(N2CCCNCC2)s1
InChIInChI=1S/C8H11F3N4S.ClH/c9-8(10,11)6-13-14-7(16-6)15-4-1-2-12-3-5-15;/h12H,1-5H2;1H
InChIKeyYGOGJARLFIQEFO-UHFFFAOYSA-N
MW288.73 g/mol
LogP1.78
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride

2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride (PubChem CID 75525547) has the molecular formula C8H12ClF3N4S and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride
PubChem CID75525547
Molecular FormulaC8H12ClF3N4S
Molecular Weight288.73 g/mol
Exact Mass288.04
IUPAC Name2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride
SMILESCl.FC(F)(F)c1nnc(N2CCCNCC2)s1
InChIInChI=1S/C8H11F3N4S.ClH/c9-8(10,11)6-13-14-7(16-6)15-4-1-2-12-3-5-15;/h12H,1-5H2;1H
InChIKeyYGOGJARLFIQEFO-UHFFFAOYSA-N
XLogP1.78
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride (CID 75525547) is 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride is Cl.FC(F)(F)c1nnc(N2CCCNCC2)s1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride?
The InChIKey is YGOGJARLFIQEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S.ClH/c9-8(10,11)6-13-14-7(16-6)15-4-1-2-12-3-5-15;/h12H,1-5H2;1H.
What are the key properties of 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride?
2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride is sourced from PubChem (CID 75525547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).