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

C9H14F3N3OS — CID 107305004

IUPAC3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-3-8(16,4-2)5-13-7-14-6(15-17-7)9(10,11)12/h16H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyJMULZIXWCGLIPN-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.52
Rot. Bonds5

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

3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol (PubChem CID 107305004) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol
PubChem CID107305004
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-3-8(16,4-2)5-13-7-14-6(15-17-7)9(10,11)12/h16H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyJMULZIXWCGLIPN-UHFFFAOYSA-N
XLogP2.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol?
The IUPAC name of 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol (CID 107305004) is 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol is CCC(O)(CC)CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol?
The InChIKey is JMULZIXWCGLIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-3-8(16,4-2)5-13-7-14-6(15-17-7)9(10,11)12/h16H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol?
3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol has a molecular weight of 269.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentan-3-ol is sourced from PubChem (CID 107305004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).