2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole

C14H10IN3OS — CID 6539732

IUPAC2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESIc1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIInChI=1S/C14H10IN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2
InChIKeyZRHRPGSSSVYBRG-UHFFFAOYSA-N
MW395.23 g/mol
LogP4.03
Rot. Bonds4

About 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole

2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 6539732) has the molecular formula C14H10IN3OS and a molecular weight of 395.23 g/mol. Its IUPAC name is 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID6539732
Molecular FormulaC14H10IN3OS
Molecular Weight395.23 g/mol
Exact Mass394.96
IUPAC Name2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESIc1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIInChI=1S/C14H10IN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2
InChIKeyZRHRPGSSSVYBRG-UHFFFAOYSA-N
XLogP4.03
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 6539732) is 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1.
What is the InChIKey of 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is ZRHRPGSSSVYBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2.
What are the key properties of 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 395.23 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 6539732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).