N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine

C7H11F3N4S — CID 107304578

IUPACN'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine
SMILESNCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H11F3N4S/c8-7(9,10)5-13-6(15-14-5)12-4-2-1-3-11/h1-4,11H2,(H,12,13,14)
InChIKeyLRULFHRVQHJACM-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.71
Rot. Bonds5

About N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine

N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine (PubChem CID 107304578) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine
PubChem CID107304578
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC NameN'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine
SMILESNCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H11F3N4S/c8-7(9,10)5-13-6(15-14-5)12-4-2-1-3-11/h1-4,11H2,(H,12,13,14)
InChIKeyLRULFHRVQHJACM-UHFFFAOYSA-N
XLogP1.71
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271023

Frequently Asked Questions

What is the IUPAC name of N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine?
The IUPAC name of N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine (CID 107304578) is N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine?
The canonical SMILES for N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine is NCCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine?
The InChIKey is LRULFHRVQHJACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c8-7(9,10)5-13-6(15-14-5)12-4-2-1-3-11/h1-4,11H2,(H,12,13,14).
What are the key properties of N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine?
N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine has a molecular weight of 240.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,4-diamine is sourced from PubChem (CID 107304578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).