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

C5H8F3N5S — CID 28916012

IUPAC3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNCCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C5H8F3N5S/c6-5(7,8)3-11-12-4(13(3)10)14-2-1-9/h1-2,9-10H2
InChIKeyPJVGZSBYQNDNMU-UHFFFAOYSA-N
MW227.21 g/mol
LogP0.06
Rot. Bonds3

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

3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 28916012) has the molecular formula C5H8F3N5S and a molecular weight of 227.21 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID28916012
Molecular FormulaC5H8F3N5S
Molecular Weight227.21 g/mol
Exact Mass227.05
IUPAC Name3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNCCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C5H8F3N5S/c6-5(7,8)3-11-12-4(13(3)10)14-2-1-9/h1-2,9-10H2
InChIKeyPJVGZSBYQNDNMU-UHFFFAOYSA-N
XLogP0.06
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 28916012) is 3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is NCCSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is PJVGZSBYQNDNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3N5S/c6-5(7,8)3-11-12-4(13(3)10)14-2-1-9/h1-2,9-10H2.
What are the key properties of 3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 227.21 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 28916012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).