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

C12H11IN4OS — CID 136885940

IUPAC4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESCC(C)c1nnc2sc(-c3cc(I)ccc3O)nn12
InChIInChI=1S/C12H11IN4OS/c1-6(2)10-14-15-12-17(10)16-11(19-12)8-5-7(13)3-4-9(8)18/h3-6,18H,1-2H3
InChIKeyHBHRHNPHTAXDPE-UHFFFAOYSA-N
MW386.22 g/mol
LogP3.29
Rot. Bonds2

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

4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (PubChem CID 136885940) has the molecular formula C12H11IN4OS and a molecular weight of 386.22 g/mol. Its IUPAC name is 4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.

Molecular Properties

Compound Name4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
PubChem CID136885940
Molecular FormulaC12H11IN4OS
Molecular Weight386.22 g/mol
Exact Mass385.97
IUPAC Name4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESCC(C)c1nnc2sc(-c3cc(I)ccc3O)nn12
InChIInChI=1S/C12H11IN4OS/c1-6(2)10-14-15-12-17(10)16-11(19-12)8-5-7(13)3-4-9(8)18/h3-6,18H,1-2H3
InChIKeyHBHRHNPHTAXDPE-UHFFFAOYSA-N
XLogP3.29
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136885942
4-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354615
2-bromo-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354667
4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 17334054
5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811568
2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354657
2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107813644
8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 114354715
6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 39353991
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
2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991481
3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840530

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The IUPAC name of 4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (CID 136885940) is 4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.
What is the SMILES notation for 4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The canonical SMILES for 4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is CC(C)c1nnc2sc(-c3cc(I)ccc3O)nn12.
What is the InChIKey of 4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The InChIKey is HBHRHNPHTAXDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4OS/c1-6(2)10-14-15-12-17(10)16-11(19-12)8-5-7(13)3-4-9(8)18/h3-6,18H,1-2H3.
What are the key properties of 4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol has a molecular weight of 386.22 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is sourced from PubChem (CID 136885940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).