N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine

C7H10F3N3S — CID 83959832

IUPACN-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1nsc(C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-2-3-11-4-5-12-6(14-13-5)7(8,9)10/h11H,2-4H2,1H3
InChIKeyJFWSGHHXUIKLNW-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.06
Rot. Bonds4

About N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine

N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine (PubChem CID 83959832) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine
PubChem CID83959832
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC NameN-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1nsc(C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-2-3-11-4-5-12-6(14-13-5)7(8,9)10/h11H,2-4H2,1H3
InChIKeyJFWSGHHXUIKLNW-UHFFFAOYSA-N
XLogP2.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(Trifluoromethyl)-1,2,4-thiadiazol-3-yl]methanamine
CID 83959828
N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304649
[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]methanamine
CID 138552150
3-methyl-N-propyl-1,2,4-thiadiazol-5-amine
CID 65269099
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
3-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65268223
3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268372
N-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268635
N-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268712
N-propyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269158
3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271025

Frequently Asked Questions

What is the IUPAC name of N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine (CID 83959832) is N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine is CCCNCc1nsc(C(F)(F)F)n1.
What is the InChIKey of N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine?
The InChIKey is JFWSGHHXUIKLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-2-3-11-4-5-12-6(14-13-5)7(8,9)10/h11H,2-4H2,1H3.
What are the key properties of N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine?
N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine has a molecular weight of 225.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 83959832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).