N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine

C8H13F3N4OS — CID 107305482

IUPACN-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
SMILESCOCCNCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4OS/c1-16-5-4-12-2-3-13-7-14-6(15-17-7)8(9,10)11/h12H,2-5H2,1H3,(H,13,14,15)
InChIKeyYNBMYGKCIPCARR-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.20
Rot. Bonds7

About N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine

N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine (PubChem CID 107305482) has the molecular formula C8H13F3N4OS and a molecular weight of 270.28 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
PubChem CID107305482
Molecular FormulaC8H13F3N4OS
Molecular Weight270.28 g/mol
Exact Mass270.08
IUPAC NameN-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
SMILESCOCCNCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4OS/c1-16-5-4-12-2-3-13-7-14-6(15-17-7)8(9,10)11/h12H,2-5H2,1H3,(H,13,14,15)
InChIKeyYNBMYGKCIPCARR-UHFFFAOYSA-N
XLogP1.20
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
The IUPAC name of N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine (CID 107305482) is N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
The canonical SMILES for N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine is COCCNCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
The InChIKey is YNBMYGKCIPCARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4OS/c1-16-5-4-12-2-3-13-7-14-6(15-17-7)8(9,10)11/h12H,2-5H2,1H3,(H,13,14,15).
What are the key properties of N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine has a molecular weight of 270.28 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 107305482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).