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

C9H11ClF3N3S — CID 106123998

IUPACN-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCC2CCC(Cl)C2)n1
InChIInChI=1S/C9H11ClF3N3S/c10-6-2-1-5(3-6)4-14-8-15-7(16-17-8)9(11,12)13/h5-6H,1-4H2,(H,14,15,16)
InChIKeyLZGOQSPHALUNCG-UHFFFAOYSA-N
MW285.72 g/mol
LogP3.38
Rot. Bonds3

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

N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106123998) has the molecular formula C9H11ClF3N3S and a molecular weight of 285.72 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106123998
Molecular FormulaC9H11ClF3N3S
Molecular Weight285.72 g/mol
Exact Mass285.03
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCC2CCC(Cl)C2)n1
InChIInChI=1S/C9H11ClF3N3S/c10-6-2-1-5(3-6)4-14-8-15-7(16-17-8)9(11,12)13/h5-6H,1-4H2,(H,14,15,16)
InChIKeyLZGOQSPHALUNCG-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106123998) is N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(NCC2CCC(Cl)C2)n1.
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is LZGOQSPHALUNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3S/c10-6-2-1-5(3-6)4-14-8-15-7(16-17-8)9(11,12)13/h5-6H,1-4H2,(H,14,15,16).
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 285.72 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106123998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).