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

C8H11ClF3N3OS — CID 106243051

IUPACN-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCC(Cl)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3OS/c1-16-4-5(9)2-3-13-7-14-6(15-17-7)8(10,11)12/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyFSHXIKCNISSAHG-UHFFFAOYSA-N
MW289.71 g/mol
LogP2.61
Rot. Bonds6

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

N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106243051) has the molecular formula C8H11ClF3N3OS and a molecular weight of 289.71 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106243051
Molecular FormulaC8H11ClF3N3OS
Molecular Weight289.71 g/mol
Exact Mass289.03
IUPAC NameN-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCC(Cl)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3OS/c1-16-4-5(9)2-3-13-7-14-6(15-17-7)8(10,11)12/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyFSHXIKCNISSAHG-UHFFFAOYSA-N
XLogP2.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106012336
N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106124620
N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106153891
N-(1-chloro-3-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106181544
N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106306366
N-(3-ethoxypropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304688
N-(3-methoxypropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304698
N-(4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304871
N-(4-methoxybutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304991
N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305126
N-[2-(2-chloroethoxy)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306071
N-(2-chloro-3-methoxypropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306073

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106243051) is N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is COCC(Cl)CCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is FSHXIKCNISSAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3OS/c1-16-4-5(9)2-3-13-7-14-6(15-17-7)8(10,11)12/h5H,2-4H2,1H3,(H,13,14,15).
What are the key properties of N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 289.71 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106243051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).