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

C14H9Cl2N3OS — CID 662619

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3ccncc3)o2)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3OS/c15-11-2-1-10(12(16)7-11)8-21-14-19-18-13(20-14)9-3-5-17-6-4-9/h1-7H,8H2
InChIKeyOOXVVQWCARXVNF-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.73
Rot. Bonds4

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

2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 662619) has the molecular formula C14H9Cl2N3OS and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID662619
Molecular FormulaC14H9Cl2N3OS
Molecular Weight338.22 g/mol
Exact Mass336.98
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3ccncc3)o2)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3OS/c15-11-2-1-10(12(16)7-11)8-21-14-19-18-13(20-14)9-3-5-17-6-4-9/h1-7H,8H2
InChIKeyOOXVVQWCARXVNF-UHFFFAOYSA-N
XLogP4.73
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 662619) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is Clc1ccc(CSc2nnc(-c3ccncc3)o2)c(Cl)c1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is OOXVVQWCARXVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3OS/c15-11-2-1-10(12(16)7-11)8-21-14-19-18-13(20-14)9-3-5-17-6-4-9/h1-7H,8H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 338.22 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 662619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).