2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline

C13H14ClN5S — CID 114353430

IUPAC2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
SMILESCC(C)(C)c1nnc2sc(-c3cc(Cl)ccc3N)nn12
InChIInChI=1S/C13H14ClN5S/c1-13(2,3)11-16-17-12-19(11)18-10(20-12)8-6-7(14)4-5-9(8)15/h4-6H,15H2,1-3H3
InChIKeyFFNFVXLTGNBSHB-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.39
Rot. Bonds1

About 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline

2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline (PubChem CID 114353430) has the molecular formula C13H14ClN5S and a molecular weight of 307.81 g/mol. Its IUPAC name is 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline.

Molecular Properties

Compound Name2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
PubChem CID114353430
Molecular FormulaC13H14ClN5S
Molecular Weight307.81 g/mol
Exact Mass307.07
IUPAC Name2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
SMILESCC(C)(C)c1nnc2sc(-c3cc(Cl)ccc3N)nn12
InChIInChI=1S/C13H14ClN5S/c1-13(2,3)11-16-17-12-19(11)18-10(20-12)8-6-7(14)4-5-9(8)15/h4-6H,15H2,1-3H3
InChIKeyFFNFVXLTGNBSHB-UHFFFAOYSA-N
XLogP3.39
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.39
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-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol
CID 136991453
4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353429
4-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-3-amine
CID 114353436
2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353531
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol
CID 136789814
3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4973771
N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline
CID 114353537
3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine
CID 114353361
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline
CID 114351996
4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
CID 82473523
3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 164706286
6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638091

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline?
The IUPAC name of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline (CID 114353430) is 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline.
What is the SMILES notation for 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline?
The canonical SMILES for 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline is CC(C)(C)c1nnc2sc(-c3cc(Cl)ccc3N)nn12.
What is the InChIKey of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline?
The InChIKey is FFNFVXLTGNBSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5S/c1-13(2,3)11-16-17-12-19(11)18-10(20-12)8-6-7(14)4-5-9(8)15/h4-6H,15H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline?
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline has a molecular weight of 307.81 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline is sourced from PubChem (CID 114353430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).