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

C13H13IN4S2 — CID 135638140

IUPAC6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(-c3ccc(I)cc3)nn12
InChIInChI=1S/C13H13IN4S2/c1-2-7-19-8-11-15-16-13-18(11)17-12(20-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyQEZFRSYUSAAASE-UHFFFAOYSA-N
MW416.31 g/mol
LogP4.10
Rot. Bonds5

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

6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135638140) has the molecular formula C13H13IN4S2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135638140
Molecular FormulaC13H13IN4S2
Molecular Weight416.31 g/mol
Exact Mass415.96
IUPAC Name6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(-c3ccc(I)cc3)nn12
InChIInChI=1S/C13H13IN4S2/c1-2-7-19-8-11-15-16-13-18(11)17-12(20-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyQEZFRSYUSAAASE-UHFFFAOYSA-N
XLogP4.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135638140) is 6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCSCc1nnc2sc(-c3ccc(I)cc3)nn12.
What is the InChIKey of 6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QEZFRSYUSAAASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4S2/c1-2-7-19-8-11-15-16-13-18(11)17-12(20-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 416.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135638140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).