3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C6H10F3N5S — CID 28915825

IUPAC3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNCCCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C6H10F3N5S/c7-6(8,9)4-12-13-5(14(4)11)15-3-1-2-10/h1-3,10-11H2
InChIKeyXXXAYOYKIRGRFJ-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.45
Rot. Bonds4

About 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 28915825) has the molecular formula C6H10F3N5S and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID28915825
Molecular FormulaC6H10F3N5S
Molecular Weight241.24 g/mol
Exact Mass241.06
IUPAC Name3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNCCCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C6H10F3N5S/c7-6(8,9)4-12-13-5(14(4)11)15-3-1-2-10/h1-3,10-11H2
InChIKeyXXXAYOYKIRGRFJ-UHFFFAOYSA-N
XLogP0.45
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 28915825) is 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is NCCCSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is XXXAYOYKIRGRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3N5S/c7-6(8,9)4-12-13-5(14(4)11)15-3-1-2-10/h1-3,10-11H2.
What are the key properties of 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 241.24 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 28915825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).