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

C11H9IN4O2S — CID 136885942

IUPAC4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESCOCc1nnc2sc(-c3cc(I)ccc3O)nn12
InChIInChI=1S/C11H9IN4O2S/c1-18-5-9-13-14-11-16(9)15-10(19-11)7-4-6(12)2-3-8(7)17/h2-4,17H,5H2,1H3
InChIKeyBQKMKXCHJCXOPZ-UHFFFAOYSA-N
MW388.19 g/mol
LogP2.31
Rot. Bonds3

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

4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (PubChem CID 136885942) has the molecular formula C11H9IN4O2S and a molecular weight of 388.19 g/mol. Its IUPAC name is 4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.

Molecular Properties

Compound Name4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
PubChem CID136885942
Molecular FormulaC11H9IN4O2S
Molecular Weight388.19 g/mol
Exact Mass387.95
IUPAC Name4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESCOCc1nnc2sc(-c3cc(I)ccc3O)nn12
InChIInChI=1S/C11H9IN4O2S/c1-18-5-9-13-14-11-16(9)15-10(19-11)7-4-6(12)2-3-8(7)17/h2-4,17H,5H2,1H3
InChIKeyBQKMKXCHJCXOPZ-UHFFFAOYSA-N
XLogP2.31
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
CID 136885686
4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136885940
4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 114355224
3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136789824
4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048271
2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991481
4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
CID 114352655
2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 107813646
5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136983529
3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355187
3-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]phenol
CID 114356214
6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114356000

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The IUPAC name of 4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (CID 136885942) is 4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.
What is the SMILES notation for 4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The canonical SMILES for 4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is COCc1nnc2sc(-c3cc(I)ccc3O)nn12.
What is the InChIKey of 4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The InChIKey is BQKMKXCHJCXOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN4O2S/c1-18-5-9-13-14-11-16(9)15-10(19-11)7-4-6(12)2-3-8(7)17/h2-4,17H,5H2,1H3.
What are the key properties of 4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol has a molecular weight of 388.19 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is sourced from PubChem (CID 136885942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).