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

C10H8F3N3OS — CID 62255239

IUPAC4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
SMILESCc1nnc(Sc2ccc(N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C10H8F3N3OS/c1-5-15-16-9(17-5)18-6-2-3-8(14)7(4-6)10(11,12)13/h2-4H,14H2,1H3
InChIKeyBFTVKDXMSAEJGN-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.13
Rot. Bonds2

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

4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline (PubChem CID 62255239) has the molecular formula C10H8F3N3OS and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
PubChem CID62255239
Molecular FormulaC10H8F3N3OS
Molecular Weight275.26 g/mol
Exact Mass275.03
IUPAC Name4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
SMILESCc1nnc(Sc2ccc(N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C10H8F3N3OS/c1-5-15-16-9(17-5)18-6-2-3-8(14)7(4-6)10(11,12)13/h2-4H,14H2,1H3
InChIKeyBFTVKDXMSAEJGN-UHFFFAOYSA-N
XLogP3.13
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline (CID 62255239) is 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline is Cc1nnc(Sc2ccc(N)c(C(F)(F)F)c2)o1.
What is the InChIKey of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline?
The InChIKey is BFTVKDXMSAEJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c1-5-15-16-9(17-5)18-6-2-3-8(14)7(4-6)10(11,12)13/h2-4H,14H2,1H3.
What are the key properties of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline?
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline has a molecular weight of 275.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 62255239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).