6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine

C11H6ClF3N4S — CID 5231060

IUPAC6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine
SMILESFC(F)(F)C1=NSC2=NCC(c3ccc(Cl)cc3)=NN21
InChIInChI=1S/C11H6ClF3N4S/c12-7-3-1-6(2-4-7)8-5-16-10-19(17-8)9(18-20-10)11(13,14)15/h1-4H,5H2
InChIKeyQFGYVPRICSOJDN-UHFFFAOYSA-N
MW318.71 g/mol
LogP3.34
Rot. Bonds1

About 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine

6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine (PubChem CID 5231060) has the molecular formula C11H6ClF3N4S and a molecular weight of 318.71 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine
PubChem CID5231060
Molecular FormulaC11H6ClF3N4S
Molecular Weight318.71 g/mol
Exact Mass318.00
IUPAC Name6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine
SMILESFC(F)(F)C1=NSC2=NCC(c3ccc(Cl)cc3)=NN21
InChIInChI=1S/C11H6ClF3N4S/c12-7-3-1-6(2-4-7)8-5-16-10-19(17-8)9(18-20-10)11(13,14)15/h1-4H,5H2
InChIKeyQFGYVPRICSOJDN-UHFFFAOYSA-N
XLogP3.34
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-(4-chlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 57385179
3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid
CID 45408122
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-4H-pyrazol-3-one
CID 2869564
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4987184
4-(4-chlorophenyl)-2,5-dihydro-1,3-oxazole
CID 12732791
5-bromo-3-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrazole
CID 10363697
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2916640
3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
CID 141468358
(3R)-5-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 51525315
1-(4-chlorophenyl)-2-[4-[1-(4-chlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazole
CID 155551139
6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine
CID 156597757

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine?
The IUPAC name of 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine (CID 5231060) is 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine is FC(F)(F)C1=NSC2=NCC(c3ccc(Cl)cc3)=NN21.
What is the InChIKey of 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine?
The InChIKey is QFGYVPRICSOJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N4S/c12-7-3-1-6(2-4-7)8-5-16-10-19(17-8)9(18-20-10)11(13,14)15/h1-4H,5H2.
What are the key properties of 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine?
6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine has a molecular weight of 318.71 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]thiadiazolo[4,5-b][1,2,4]triazine is sourced from PubChem (CID 5231060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).