3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol

C9H12F3N3OS — CID 107305703

IUPAC3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol
SMILESCCCC1(O)CN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C9H12F3N3OS/c1-2-3-8(16)4-15(5-8)7-13-6(14-17-7)9(10,11)12/h16H,2-5H2,1H3
InChIKeyMJEKRPJULPNNEY-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.91
Rot. Bonds3

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

3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol (PubChem CID 107305703) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol.

Molecular Properties

Compound Name3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol
PubChem CID107305703
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol
SMILESCCCC1(O)CN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C9H12F3N3OS/c1-2-3-8(16)4-15(5-8)7-13-6(14-17-7)9(10,11)12/h16H,2-5H2,1H3
InChIKeyMJEKRPJULPNNEY-UHFFFAOYSA-N
XLogP1.91
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol?
The IUPAC name of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol (CID 107305703) is 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol.
What is the SMILES notation for 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol?
The canonical SMILES for 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol is CCCC1(O)CN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol?
The InChIKey is MJEKRPJULPNNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-2-3-8(16)4-15(5-8)7-13-6(14-17-7)9(10,11)12/h16H,2-5H2,1H3.
What are the key properties of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol?
3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol has a molecular weight of 267.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-ol is sourced from PubChem (CID 107305703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).