5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C18H13ClN2OS — CID 17037335

IUPAC5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(SCC#Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H13ClN2OS/c1-13-4-8-15(9-5-13)17-20-18(22-21-17)23-12-2-3-14-6-10-16(19)11-7-14/h4-11H,12H2,1H3
InChIKeyXMKDNNRAGFCDAS-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.84
Rot. Bonds3

About 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 17037335) has the molecular formula C18H13ClN2OS and a molecular weight of 340.84 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID17037335
Molecular FormulaC18H13ClN2OS
Molecular Weight340.84 g/mol
Exact Mass340.04
IUPAC Name5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(SCC#Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H13ClN2OS/c1-13-4-8-15(9-5-13)17-20-18(22-21-17)23-12-2-3-14-6-10-16(19)11-7-14/h4-11H,12H2,1H3
InChIKeyXMKDNNRAGFCDAS-UHFFFAOYSA-N
XLogP4.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-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 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 17037335) is 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(SCC#Cc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is XMKDNNRAGFCDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2OS/c1-13-4-8-15(9-5-13)17-20-18(22-21-17)23-12-2-3-14-6-10-16(19)11-7-14/h4-11H,12H2,1H3.
What are the key properties of 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 340.84 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 17037335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).