3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine

C11H12F3N5S — CID 56772731

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ccc(C(F)(F)F)cc2N)n1N
InChIInChI=1S/C11H12F3N5S/c1-2-9-17-18-10(19(9)16)20-8-4-3-6(5-7(8)15)11(12,13)14/h3-5H,2,15-16H2,1H3
InChIKeyKTXNUCKJICIXPL-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.31
Rot. Bonds3

About 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine (PubChem CID 56772731) has the molecular formula C11H12F3N5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine
PubChem CID56772731
Molecular FormulaC11H12F3N5S
Molecular Weight303.31 g/mol
Exact Mass303.08
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ccc(C(F)(F)F)cc2N)n1N
InChIInChI=1S/C11H12F3N5S/c1-2-9-17-18-10(19(9)16)20-8-4-3-6(5-7(8)15)11(12,13)14/h3-5H,2,15-16H2,1H3
InChIKeyKTXNUCKJICIXPL-UHFFFAOYSA-N
XLogP2.31
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine (CID 56772731) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine is CCc1nnc(Sc2ccc(C(F)(F)F)cc2N)n1N.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The InChIKey is KTXNUCKJICIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5S/c1-2-9-17-18-10(19(9)16)20-8-4-3-6(5-7(8)15)11(12,13)14/h3-5H,2,15-16H2,1H3.
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine has a molecular weight of 303.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-ethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 56772731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).