3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

C10H4Cl2F3N5S — CID 107050307

IUPAC3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C10H4Cl2F3N5S/c11-3-1-2-4(12)6(16)5(3)7-19-20-8(10(13,14)15)17-18-9(20)21-7/h1-2H,16H2
InChIKeyXRQMOTDNPXXWJV-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.76
Rot. Bonds1

About 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 107050307) has the molecular formula C10H4Cl2F3N5S and a molecular weight of 354.14 g/mol. Its IUPAC name is 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID107050307
Molecular FormulaC10H4Cl2F3N5S
Molecular Weight354.14 g/mol
Exact Mass352.95
IUPAC Name3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C10H4Cl2F3N5S/c11-3-1-2-4(12)6(16)5(3)7-19-20-8(10(13,14)15)17-18-9(20)21-7/h1-2H,16H2
InChIKeyXRQMOTDNPXXWJV-UHFFFAOYSA-N
XLogP3.76
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107050348
6-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridin-3-amine
CID 114352910
2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048281
4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiophen-3-amine
CID 114915776
6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51054156
6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 19616087
4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
CID 136903903
6-(furan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 667007
6-(6-chloroimidazo[1,2-a]pyridin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 52899363
3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
CID 136991425
6-(3-methylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850279
2-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-oxazole
CID 51043868

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 107050307) is 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is Nc1c(Cl)ccc(Cl)c1-c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is XRQMOTDNPXXWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F3N5S/c11-3-1-2-4(12)6(16)5(3)7-19-20-8(10(13,14)15)17-18-9(20)21-7/h1-2H,16H2.
What are the key properties of 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 354.14 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 107050307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).