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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Related Compounds

2-(5-Methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethylamine
CID 3157483
3-(ethylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 17024867
3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
CID 155817173
3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443783
3-(Propylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443784
3-pentylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 54466918
3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 54554046
3-propan-2-ylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 162220520
3-(difluoromethyl)-5-(ethylthio)-4H-1,2,4-triazol-4-amine
CID 7017449
3-(difluoromethyl)-5-(propylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 7174094
3-(butylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 7174095
3-(propylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 7174096

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).