[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol

C17H14ClN5OS2 — CID 87257987

IUPAC[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol
SMILESCCn1c(-c2ccsc2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H14ClN5OS2/c1-2-23-15(11-6-7-26-9-11)20-21-16(23)13(25)14-19-17(24-22-14)10-4-3-5-12(18)8-10/h3-9,13,25H,2H2,1H3
InChIKeyFRZFPIQZSKXJGE-UHFFFAOYSA-N
MW403.92 g/mol
LogP4.75
Rot. Bonds5

About [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol (PubChem CID 87257987) has the molecular formula C17H14ClN5OS2 and a molecular weight of 403.92 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol
PubChem CID87257987
Molecular FormulaC17H14ClN5OS2
Molecular Weight403.92 g/mol
Exact Mass403.03
IUPAC Name[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol
SMILESCCn1c(-c2ccsc2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H14ClN5OS2/c1-2-23-15(11-6-7-26-9-11)20-21-16(23)13(25)14-19-17(24-22-14)10-4-3-5-12(18)8-10/h3-9,13,25H,2H2,1H3
InChIKeyFRZFPIQZSKXJGE-UHFFFAOYSA-N
XLogP4.75
TPSA69.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol 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-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol?
The IUPAC name of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol (CID 87257987) is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol.
What is the SMILES notation for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol?
The canonical SMILES for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol is CCn1c(-c2ccsc2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1.
What is the InChIKey of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol?
The InChIKey is FRZFPIQZSKXJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS2/c1-2-23-15(11-6-7-26-9-11)20-21-16(23)13(25)14-19-17(24-22-14)10-4-3-5-12(18)8-10/h3-9,13,25H,2H2,1H3.
What are the key properties of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol?
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol has a molecular weight of 403.92 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol is sourced from PubChem (CID 87257987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).