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

C10H10F3N5S — CID 56772732

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc(C(F)(F)F)cc2N)n1N
InChIInChI=1S/C10H10F3N5S/c1-5-16-17-9(18(5)15)19-8-3-2-6(4-7(8)14)10(11,12)13/h2-4H,14-15H2,1H3
InChIKeyADURQHBRIAPZNI-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.05
Rot. Bonds2

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

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 56772732) has the molecular formula C10H10F3N5S and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID56772732
Molecular FormulaC10H10F3N5S
Molecular Weight289.29 g/mol
Exact Mass289.06
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc(C(F)(F)F)cc2N)n1N
InChIInChI=1S/C10H10F3N5S/c1-5-16-17-9(18(5)15)19-8-3-2-6(4-7(8)14)10(11,12)13/h2-4H,14-15H2,1H3
InChIKeyADURQHBRIAPZNI-UHFFFAOYSA-N
XLogP2.05
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.05
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-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 56772732) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(Sc2ccc(C(F)(F)F)cc2N)n1N.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is ADURQHBRIAPZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5S/c1-5-16-17-9(18(5)15)19-8-3-2-6(4-7(8)14)10(11,12)13/h2-4H,14-15H2,1H3.
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 289.29 g/mol, XLogP of 2.05, 2 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-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 56772732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).