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

C8H11F3N4S — CID 107304250

IUPAC5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCCNCC2)n1
InChIInChI=1S/C8H11F3N4S/c9-8(10,11)6-13-7(16-14-6)15-4-1-2-12-3-5-15/h12H,1-5H2
InChIKeyBHLNNRZYZSIUGP-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.36
Rot. Bonds1

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

5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107304250) has the molecular formula C8H11F3N4S and a molecular weight of 252.26 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107304250
Molecular FormulaC8H11F3N4S
Molecular Weight252.26 g/mol
Exact Mass252.07
IUPAC Name5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCCNCC2)n1
InChIInChI=1S/C8H11F3N4S/c9-8(10,11)6-13-7(16-14-6)15-4-1-2-12-3-5-15/h12H,1-5H2
InChIKeyBHLNNRZYZSIUGP-UHFFFAOYSA-N
XLogP1.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107304250) is 5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(N2CCCNCC2)n1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is BHLNNRZYZSIUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S/c9-8(10,11)6-13-7(16-14-6)15-4-1-2-12-3-5-15/h12H,1-5H2.
What are the key properties of 5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 252.26 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107304250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).