4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine

C8H13F3N4OS — CID 106244117

IUPAC4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
SMILESCOCC(N)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4OS/c1-16-4-5(12)2-3-13-7-14-6(15-17-7)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyHFSRYGHLHFGBBK-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.33
Rot. Bonds6

About 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine

4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine (PubChem CID 106244117) has the molecular formula C8H13F3N4OS and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine.

Molecular Properties

Compound Name4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
PubChem CID106244117
Molecular FormulaC8H13F3N4OS
Molecular Weight270.28 g/mol
Exact Mass270.08
IUPAC Name4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
SMILESCOCC(N)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4OS/c1-16-4-5(12)2-3-13-7-14-6(15-17-7)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyHFSRYGHLHFGBBK-UHFFFAOYSA-N
XLogP1.33
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-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-ethyl-1,2,4-thiadiazol-5-amine
CID 103081617
N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151218
3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 103151219
N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103476986
N-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103476987
N-propan-2-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103476988
N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103476989

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
The IUPAC name of 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine (CID 106244117) is 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine.
What is the SMILES notation for 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
The canonical SMILES for 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine is COCC(N)CCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
The InChIKey is HFSRYGHLHFGBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4OS/c1-16-4-5(12)2-3-13-7-14-6(15-17-7)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15).
What are the key properties of 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine has a molecular weight of 270.28 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine is sourced from PubChem (CID 106244117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).