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

C7H9ClF3N3OS — CID 106181544

IUPACN-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCC(CCl)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9ClF3N3OS/c1-15-3-4(2-8)12-6-13-5(14-16-6)7(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyOEIIHEVIOBZBEP-UHFFFAOYSA-N
MW275.68 g/mol
LogP2.22
Rot. Bonds5

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

N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106181544) has the molecular formula C7H9ClF3N3OS and a molecular weight of 275.68 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106181544
Molecular FormulaC7H9ClF3N3OS
Molecular Weight275.68 g/mol
Exact Mass275.01
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCC(CCl)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9ClF3N3OS/c1-15-3-4(2-8)12-6-13-5(14-16-6)7(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyOEIIHEVIOBZBEP-UHFFFAOYSA-N
XLogP2.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.68
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106181544) is N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is COCC(CCl)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is OEIIHEVIOBZBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3OS/c1-15-3-4(2-8)12-6-13-5(14-16-6)7(9,10)11/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 275.68 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106181544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).