5-[3,5-Bis(Trifluoromethyl)Phenyl]-1,2-Dihydro-3H-1,2,4-Triazole-3-Thione

CAS: 175276-77-4 | C10H5F6N3S

Loading 3D structure...

CAS Registry Number: 175276-77-4

Molecular Formula: C10H5F6N3S

Molecular Mass: 313.23 g/mol

5-[3,5-Bis(Trifluoromethyl)Phenyl]-1,2-Dihydro-3H-1,2,4-Triazole-3-Thione

3H-1,2,4-Triazole-3-thione, 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-

5-[3,5-Bis(trifluoromethyl)phenyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione

5-(3,5-Bis(trifluoromethyl)phenyl)-4H-1,2,4-triazole-3-thiol

FC(F)(F)c1cc(-c2nc(S)n[nH]2)cc(C(F)(F)F)c1

InChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20)

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	313.23 g/mol	CAS Common Chemistry
	313.226 g/mol	RDKit
	313.01083748 g/mol	RDKit
Canonical SMILES	FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)C2=NNC(=S)N2	CAS Common Chemistry
InChI	InChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20)	CAS Common Chemistry
InChI Key	InChIKey=LZZXOKHNNFOHDU-UHFFFAOYSA-N	CAS Common Chemistry
Name	5-[3,5-Bis(trifluoromethyl)phenyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	41.57 Å²	RDKit
LogP	3.798	RDKit
Molar Refractivity	59.0747	RDKit