4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline

C12H12F3N3S — CID 19067684

IUPAC4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline
SMILESCc1ccc(N)c(Sc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C12H12F3N3S/c1-7-3-4-8(16)9(5-7)19-11-6-10(12(13,14)15)17-18(11)2/h3-6H,16H2,1-2H3
InChIKeyUCWGRGAIJLGBTD-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.48
Rot. Bonds2

About 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline

4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline (PubChem CID 19067684) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline.

Molecular Properties

Compound Name4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline
PubChem CID19067684
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline
SMILESCc1ccc(N)c(Sc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C12H12F3N3S/c1-7-3-4-8(16)9(5-7)19-11-6-10(12(13,14)15)17-18(11)2/h3-6H,16H2,1-2H3
InChIKeyUCWGRGAIJLGBTD-UHFFFAOYSA-N
XLogP3.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
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 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline?
The IUPAC name of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline (CID 19067684) is 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline.
What is the SMILES notation for 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline?
The canonical SMILES for 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline is Cc1ccc(N)c(Sc2cc(C(F)(F)F)nn2C)c1.
What is the InChIKey of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline?
The InChIKey is UCWGRGAIJLGBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-7-3-4-8(16)9(5-7)19-11-6-10(12(13,14)15)17-18(11)2/h3-6H,16H2,1-2H3.
What are the key properties of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline?
4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline has a molecular weight of 287.31 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline is sourced from PubChem (CID 19067684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).