6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H11IN6S — CID 100827975

IUPAC6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nc2ccccn2c1-c1nnc2sc(-c3cccc(I)c3)nn12
InChIInChI=1S/C17H11IN6S/c1-10-14(23-8-3-2-7-13(23)19-10)15-20-21-17-24(15)22-16(25-17)11-5-4-6-12(18)9-11/h2-9H,1H3
InChIKeyQEOQHLKIEWMKCF-UHFFFAOYSA-N
MW458.29 g/mol
LogP4.08
Rot. Bonds2

About 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 100827975) has the molecular formula C17H11IN6S and a molecular weight of 458.29 g/mol. Its IUPAC name is 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID100827975
Molecular FormulaC17H11IN6S
Molecular Weight458.29 g/mol
Exact Mass457.98
IUPAC Name6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nc2ccccn2c1-c1nnc2sc(-c3cccc(I)c3)nn12
InChIInChI=1S/C17H11IN6S/c1-10-14(23-8-3-2-7-13(23)19-10)15-20-21-17-24(15)22-16(25-17)11-5-4-6-12(18)9-11/h2-9H,1H3
InChIKeyQEOQHLKIEWMKCF-UHFFFAOYSA-N
XLogP4.08
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 100827975) is 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nc2ccccn2c1-c1nnc2sc(-c3cccc(I)c3)nn12.
What is the InChIKey of 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QEOQHLKIEWMKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11IN6S/c1-10-14(23-8-3-2-7-13(23)19-10)15-20-21-17-24(15)22-16(25-17)11-5-4-6-12(18)9-11/h2-9H,1H3.
What are the key properties of 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 458.29 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 100827975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).