N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C9H12F3N3OS — CID 107304954

IUPACN-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCC2CCOCC2)n1
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)7-14-8(17-15-7)13-5-6-1-3-16-4-2-6/h6H,1-5H2,(H,13,14,15)
InChIKeyZNTPCMYWJSJBPC-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.40
Rot. Bonds3

About N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304954) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304954
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC NameN-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCC2CCOCC2)n1
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)7-14-8(17-15-7)13-5-6-1-3-16-4-2-6/h6H,1-5H2,(H,13,14,15)
InChIKeyZNTPCMYWJSJBPC-UHFFFAOYSA-N
XLogP2.40
TPSA47.04 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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304954) is N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(NCC2CCOCC2)n1.
What is the InChIKey of N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ZNTPCMYWJSJBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c10-9(11,12)7-14-8(17-15-7)13-5-6-1-3-16-4-2-6/h6H,1-5H2,(H,13,14,15).
What are the key properties of N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 267.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).