N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C9H14F3N3OS — CID 107304981

IUPACN-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCC(COC)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-3-4-6(5-16-2)13-8-14-7(15-17-8)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyPLBDQSOWBPMDQY-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.78
Rot. Bonds6

About N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304981) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304981
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC NameN-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCC(COC)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-3-4-6(5-16-2)13-8-14-7(15-17-8)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyPLBDQSOWBPMDQY-UHFFFAOYSA-N
XLogP2.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
CID 124738378
N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304642
N-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268347
3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65272894
3-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273980
3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273982
3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274037
3-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274038
N-(2-methoxyethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964782
N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 103081419
N-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 103081427
N-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 103081617

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304981) is N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCCC(COC)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PLBDQSOWBPMDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-3-4-6(5-16-2)13-8-14-7(15-17-8)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 269.29 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypentan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).