N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine

C8H12F3N3OS — CID 103476989

IUPACN-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(COCC(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3OS/c1-5(2)12-7-13-6(14-16-7)3-15-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyJSSXYUBERKAWHZ-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.44
Rot. Bonds5

About N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine

N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 103476989) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
PubChem CID103476989
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC NameN-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(COCC(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3OS/c1-5(2)12-7-13-6(14-16-7)3-15-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyJSSXYUBERKAWHZ-UHFFFAOYSA-N
XLogP2.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-cyclopropyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274036
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
3-(methoxymethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 75442119
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

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine (CID 103476989) is N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine is CC(C)Nc1nc(COCC(F)(F)F)ns1.
What is the InChIKey of N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is JSSXYUBERKAWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-5(2)12-7-13-6(14-16-7)3-15-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 255.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103476989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).