methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate

C9H12F3N3O2S — CID 107305870

IUPACmethyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
SMILESCCCN(CC(=O)OC)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-3-4-15(5-6(16)17-2)8-13-7(14-18-8)9(10,11)12/h3-5H2,1-2H3
InChIKeySWKCRZPYPSTKFH-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate

methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate (PubChem CID 107305870) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
PubChem CID107305870
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Namemethyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
SMILESCCCN(CC(=O)OC)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-3-4-15(5-6(16)17-2)8-13-7(14-18-8)9(10,11)12/h3-5H2,1-2H3
InChIKeySWKCRZPYPSTKFH-UHFFFAOYSA-N
XLogP1.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 14749035
Ethyl 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 19019766
2-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258161
2-[(3-Methyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258403
2-[(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258566
2-[(3-Propyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258651
2-[(3-Ethyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258981
2-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304255
2-[Cyclopropylmethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304274
2-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304278
2-[Cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304281
2-[Butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304282

Frequently Asked Questions

What is the IUPAC name of methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate?
The IUPAC name of methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate (CID 107305870) is methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate.
What is the SMILES notation for methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate?
The canonical SMILES for methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate is CCCN(CC(=O)OC)c1nc(C(F)(F)F)ns1.
What is the InChIKey of methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate?
The InChIKey is SWKCRZPYPSTKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-3-4-15(5-6(16)17-2)8-13-7(14-18-8)9(10,11)12/h3-5H2,1-2H3.
What are the key properties of methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate?
methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate has a molecular weight of 283.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate is sourced from PubChem (CID 107305870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).