2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol

C13H13ClN4OS — CID 136991453

IUPAC2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol
SMILESCC(C)(C)c1nnc2sc(-c3ccc(Cl)cc3O)nn12
InChIInChI=1S/C13H13ClN4OS/c1-13(2,3)11-15-16-12-18(11)17-10(20-12)8-5-4-7(14)6-9(8)19/h4-6,19H,1-3H3
InChIKeyLACZZNGKCMNEAD-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.51
Rot. Bonds1

About 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol

2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol (PubChem CID 136991453) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol.

Molecular Properties

Compound Name2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol
PubChem CID136991453
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol
SMILESCC(C)(C)c1nnc2sc(-c3ccc(Cl)cc3O)nn12
InChIInChI=1S/C13H13ClN4OS/c1-13(2,3)11-15-16-12-18(11)17-10(20-12)8-5-4-7(14)6-9(8)19/h4-6,19H,1-3H3
InChIKeyLACZZNGKCMNEAD-UHFFFAOYSA-N
XLogP3.51
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
CID 114353430
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol
CID 136789814
5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991501
5-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136991416
4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
CID 136903903
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
3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136751648
2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353531
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-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
CID 136991425

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)-5-chlorophenol?
The IUPAC name of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol (CID 136991453) is 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol.
What is the SMILES notation for 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol?
The canonical SMILES for 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol is CC(C)(C)c1nnc2sc(-c3ccc(Cl)cc3O)nn12.
What is the InChIKey of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol?
The InChIKey is LACZZNGKCMNEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c1-13(2,3)11-15-16-12-18(11)17-10(20-12)8-5-4-7(14)6-9(8)19/h4-6,19H,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)-5-chlorophenol?
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol has a molecular weight of 308.79 g/mol, XLogP of 3.51, 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)-5-chlorophenol is sourced from PubChem (CID 136991453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).