2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol

C10H14F3N3OS — CID 107305098

IUPAC2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol
SMILESOC1CCCCCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)8-15-9(18-16-8)14-6-4-2-1-3-5-7(6)17/h6-7,17H,1-5H2,(H,14,15,16)
InChIKeyBZBHPJLKFNKKMB-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.66
Rot. Bonds2

About 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol

2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol (PubChem CID 107305098) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol
PubChem CID107305098
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol
SMILESOC1CCCCCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)8-15-9(18-16-8)14-6-4-2-1-3-5-7(6)17/h6-7,17H,1-5H2,(H,14,15,16)
InChIKeyBZBHPJLKFNKKMB-UHFFFAOYSA-N
XLogP2.66
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol (CID 107305098) is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol is OC1CCCCCC1Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol?
The InChIKey is BZBHPJLKFNKKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c11-10(12,13)8-15-9(18-16-8)14-6-4-2-1-3-5-7(6)17/h6-7,17H,1-5H2,(H,14,15,16).
What are the key properties of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol?
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol has a molecular weight of 281.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptan-1-ol is sourced from PubChem (CID 107305098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).