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

C7H10F3N3S — CID 107304663

IUPACN-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H10F3N3S/c1-2-3-4-11-6-12-5(13-14-6)7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeySHIYBELRFMPLSK-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.77
Rot. Bonds4

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

N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304663) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304663
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC NameN-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H10F3N3S/c1-2-3-4-11-6-12-5(13-14-6)7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeySHIYBELRFMPLSK-UHFFFAOYSA-N
XLogP2.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 103691574
N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304649
3-methyl-N-propyl-1,2,4-thiadiazol-5-amine
CID 65269099
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
3-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65268223
3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268372
N-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268635
N-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268712
N-propyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269158
N-cyclopropyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269174
N-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269257

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304663) is N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is SHIYBELRFMPLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-2-3-4-11-6-12-5(13-14-6)7(8,9)10/h2-4H2,1H3,(H,11,12,13).
What are the key properties of N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 225.24 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).