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

C9H13ClF3N3S — CID 107306036

IUPACN-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCN(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13ClF3N3S/c1-2-3-5-16(6-4-10)8-14-7(15-17-8)9(11,12)13/h2-6H2,1H3
InChIKeyVOSIBLXFHAITQE-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.40
Rot. Bonds6

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

N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306036) has the molecular formula C9H13ClF3N3S and a molecular weight of 287.74 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306036
Molecular FormulaC9H13ClF3N3S
Molecular Weight287.74 g/mol
Exact Mass287.05
IUPAC NameN-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCN(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13ClF3N3S/c1-2-3-5-16(6-4-10)8-14-7(15-17-8)9(11,12)13/h2-6H2,1H3
InChIKeyVOSIBLXFHAITQE-UHFFFAOYSA-N
XLogP3.40
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.40
H-Bond Donors ≤ 50
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-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306036) is N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCCCN(CCCl)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is VOSIBLXFHAITQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3S/c1-2-3-5-16(6-4-10)8-14-7(15-17-8)9(11,12)13/h2-6H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 287.74 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).