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

C12H11Cl2N5S — CID 114354657

IUPAC2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)c1nnc2sc(-c3cc(Cl)cc(Cl)c3N)nn12
InChIInChI=1S/C12H11Cl2N5S/c1-5(2)10-16-17-12-19(10)18-11(20-12)7-3-6(13)4-8(14)9(7)15/h3-5H,15H2,1-2H3
InChIKeyFWMUMWJLHYUMGF-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.87
Rot. Bonds2

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

2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 114354657) has the molecular formula C12H11Cl2N5S and a molecular weight of 328.23 g/mol. Its IUPAC name is 2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID114354657
Molecular FormulaC12H11Cl2N5S
Molecular Weight328.23 g/mol
Exact Mass327.01
IUPAC Name2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)c1nnc2sc(-c3cc(Cl)cc(Cl)c3N)nn12
InChIInChI=1S/C12H11Cl2N5S/c1-5(2)10-16-17-12-19(10)18-11(20-12)7-3-6(13)4-8(14)9(7)15/h3-5H,15H2,1-2H3
InChIKeyFWMUMWJLHYUMGF-UHFFFAOYSA-N
XLogP3.87
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.87
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

2-bromo-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354667
4-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354615
5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811568
2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107813644
4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 17334054
4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136885940
3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 50849965
6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 39353991
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
CID 114353430
6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51044394
3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840530
3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45492691

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 114354657) is 2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is CC(C)c1nnc2sc(-c3cc(Cl)cc(Cl)c3N)nn12.
What is the InChIKey of 2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is FWMUMWJLHYUMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5S/c1-5(2)10-16-17-12-19(10)18-11(20-12)7-3-6(13)4-8(14)9(7)15/h3-5H,15H2,1-2H3.
What are the key properties of 2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 328.23 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 114354657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).