6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H11IN4S — CID 17196034

IUPAC6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(-c3cccc(I)c3)nn12
InChIInChI=1S/C12H11IN4S/c1-2-4-10-14-15-12-17(10)16-11(18-12)8-5-3-6-9(13)7-8/h3,5-7H,2,4H2,1H3
InChIKeyQRZASJDGMRMQBP-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.41
Rot. Bonds3

About 6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 17196034) has the molecular formula C12H11IN4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID17196034
Molecular FormulaC12H11IN4S
Molecular Weight370.22 g/mol
Exact Mass369.97
IUPAC Name6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(-c3cccc(I)c3)nn12
InChIInChI=1S/C12H11IN4S/c1-2-4-10-14-15-12-17(10)16-11(18-12)8-5-3-6-9(13)7-8/h3,5-7H,2,4H2,1H3
InChIKeyQRZASJDGMRMQBP-UHFFFAOYSA-N
XLogP3.41
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 17196034) is 6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1nnc2sc(-c3cccc(I)c3)nn12.
What is the InChIKey of 6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QRZASJDGMRMQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4S/c1-2-4-10-14-15-12-17(10)16-11(18-12)8-5-3-6-9(13)7-8/h3,5-7H,2,4H2,1H3.
What are the key properties of 6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 370.22 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 17196034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).