N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C9H13ClF3N3S — CID 106354274

IUPACN-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)C(CCCl)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13ClF3N3S/c1-5(2)6(3-4-10)14-8-15-7(16-17-8)9(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyQVXJMWWRJLMWII-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.62
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106354274) has the molecular formula C9H13ClF3N3S and a molecular weight of 287.74 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106354274
Molecular FormulaC9H13ClF3N3S
Molecular Weight287.74 g/mol
Exact Mass287.05
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)C(CCCl)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13ClF3N3S/c1-5(2)6(3-4-10)14-8-15-7(16-17-8)9(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyQVXJMWWRJLMWII-UHFFFAOYSA-N
XLogP3.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104854620
N-(2-ethylcyclopropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105758902
N-(2-propylcyclopropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105778734
N-[(3-chlorocyclopentyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106123998
N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106124620
N-[(3-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106125211
N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106125788
N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106141517
N-(5-chloro-4-methylpentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106154447
2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
CID 106155171
N-(1-chloro-3-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106167762
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106354449

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106354274) is N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(C)C(CCCl)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is QVXJMWWRJLMWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3S/c1-5(2)6(3-4-10)14-8-15-7(16-17-8)9(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 287.74 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106354274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).