3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile

C9H11F3N4OS — CID 107304512

IUPAC3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11F3N4OS/c1-17-6-5-16(4-2-3-13)8-14-7(15-18-8)9(10,11)12/h2,4-6H2,1H3
InChIKeyKRVHRLUMBWOTQS-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.92
Rot. Bonds6

About 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile

3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile (PubChem CID 107304512) has the molecular formula C9H11F3N4OS and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
PubChem CID107304512
Molecular FormulaC9H11F3N4OS
Molecular Weight280.27 g/mol
Exact Mass280.06
IUPAC Name3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11F3N4OS/c1-17-6-5-16(4-2-3-13)8-14-7(15-18-8)9(10,11)12/h2,4-6H2,1H3
InChIKeyKRVHRLUMBWOTQS-UHFFFAOYSA-N
XLogP1.92
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(methoxymethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 75442119
N'-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304489
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanenitrile
CID 107304503
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304504
3-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304506
4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbonitrile
CID 107304520
3-[2-Methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
CID 107304533
3-[2-Methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
CID 107304632
2-[Propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305679
2-[Butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305680
N-(2-bromoethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306162
2-[2,2-Difluoroethyl-(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 107484110

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
The IUPAC name of 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile (CID 107304512) is 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile.
What is the SMILES notation for 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
The canonical SMILES for 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile is COCCN(CCC#N)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
The InChIKey is KRVHRLUMBWOTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4OS/c1-17-6-5-16(4-2-3-13)8-14-7(15-18-8)9(10,11)12/h2,4-6H2,1H3.
What are the key properties of 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile has a molecular weight of 280.27 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile is sourced from PubChem (CID 107304512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).