N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C8H11ClF3N3S — CID 106124620

IUPACN-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Cl)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3S/c1-5(9)3-2-4-13-7-14-6(15-16-7)8(10,11)12/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyZGSKRCIKWSLFOE-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.38
Rot. Bonds5

About N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106124620) has the molecular formula C8H11ClF3N3S and a molecular weight of 273.71 g/mol. Its IUPAC name is N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106124620
Molecular FormulaC8H11ClF3N3S
Molecular Weight273.71 g/mol
Exact Mass273.03
IUPAC NameN-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Cl)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3S/c1-5(9)3-2-4-13-7-14-6(15-16-7)8(10,11)12/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyZGSKRCIKWSLFOE-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106124620) is N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(Cl)CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ZGSKRCIKWSLFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3S/c1-5(9)3-2-4-13-7-14-6(15-16-7)8(10,11)12/h5H,2-4H2,1H3,(H,13,14,15).
What are the key properties of N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 273.71 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106124620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).