4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline

C9H6F3N3S2 — CID 54935949

IUPAC4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Sc2nncs2)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N3S2/c10-9(11,12)6-3-5(13)1-2-7(6)17-8-15-14-4-16-8/h1-4H,13H2
InChIKeyZYRYOHILZVTYCL-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.29
Rot. Bonds2

About 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline

4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline (PubChem CID 54935949) has the molecular formula C9H6F3N3S2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
PubChem CID54935949
Molecular FormulaC9H6F3N3S2
Molecular Weight277.30 g/mol
Exact Mass277.00
IUPAC Name4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Sc2nncs2)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N3S2/c10-9(11,12)6-3-5(13)1-2-7(6)17-8-15-14-4-16-8/h1-4H,13H2
InChIKeyZYRYOHILZVTYCL-UHFFFAOYSA-N
XLogP3.29
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline (CID 54935949) is 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline is Nc1ccc(Sc2nncs2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline?
The InChIKey is ZYRYOHILZVTYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S2/c10-9(11,12)6-3-5(13)1-2-7(6)17-8-15-14-4-16-8/h1-4H,13H2.
What are the key properties of 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline?
4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline has a molecular weight of 277.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4-thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 54935949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).