2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline

C10H9F3N4S — CID 56828515

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2N)n[nH]1
InChIInChI=1S/C10H9F3N4S/c1-5-15-9(17-16-5)18-8-3-2-6(4-7(8)14)10(11,12)13/h2-4H,14H2,1H3,(H,15,16,17)
InChIKeyIPRDICOUMRRWLF-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.87
Rot. Bonds2

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 56828515) has the molecular formula C10H9F3N4S and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline
PubChem CID56828515
Molecular FormulaC10H9F3N4S
Molecular Weight274.27 g/mol
Exact Mass274.05
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2N)n[nH]1
InChIInChI=1S/C10H9F3N4S/c1-5-15-9(17-16-5)18-8-3-2-6(4-7(8)14)10(11,12)13/h2-4H,14H2,1H3,(H,15,16,17)
InChIKeyIPRDICOUMRRWLF-UHFFFAOYSA-N
XLogP2.87
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline (CID 56828515) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline is Cc1nc(Sc2ccc(C(F)(F)F)cc2N)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is IPRDICOUMRRWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4S/c1-5-15-9(17-16-5)18-8-3-2-6(4-7(8)14)10(11,12)13/h2-4H,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 274.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 56828515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).