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

C9H6ClN5S — CID 82481344

IUPAC5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1cc(Cl)ccc1-c1nn2cnnc2s1
InChIInChI=1S/C9H6ClN5S/c10-5-1-2-6(7(11)3-5)8-14-15-4-12-13-9(15)16-8/h1-4H,11H2
InChIKeyZAOICGUEHSURBU-UHFFFAOYSA-N
MW251.70 g/mol
LogP2.09
Rot. Bonds1

About 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 82481344) has the molecular formula C9H6ClN5S and a molecular weight of 251.70 g/mol. Its IUPAC name is 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID82481344
Molecular FormulaC9H6ClN5S
Molecular Weight251.70 g/mol
Exact Mass251.00
IUPAC Name5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1cc(Cl)ccc1-c1nn2cnnc2s1
InChIInChI=1S/C9H6ClN5S/c10-5-1-2-6(7(11)3-5)8-14-15-4-12-13-9(15)16-8/h1-4H,11H2
InChIKeyZAOICGUEHSURBU-UHFFFAOYSA-N
XLogP2.09
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 52.09
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-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107795259
4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 82474811
6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2989995
5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 62697186
2,5-dichloro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4679677
6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2992238
2,5-dichloro-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3440915
5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
CID 62710247
5-chloro-2-(2,4-dichlorophenyl)aniline
CID 70539769
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
CID 114353430
[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanol
CID 50850420
2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile
CID 50850444

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 82481344) is 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is Nc1cc(Cl)ccc1-c1nn2cnnc2s1.
What is the InChIKey of 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is ZAOICGUEHSURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5S/c10-5-1-2-6(7(11)3-5)8-14-15-4-12-13-9(15)16-8/h1-4H,11H2.
What are the key properties of 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 251.70 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 82481344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).