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

C18H16ClN5OS2 — CID 87258114

IUPAC[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(-c2sccc2C)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H16ClN5OS2/c1-3-24-16(21-22-17(24)14-10(2)7-8-27-14)13(26)15-20-18(25-23-15)11-5-4-6-12(19)9-11/h4-9,13,26H,3H2,1-2H3
InChIKeyWSLIJRZCISMOTK-UHFFFAOYSA-N
MW417.95 g/mol
LogP5.06
Rot. Bonds5

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

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol (PubChem CID 87258114) has the molecular formula C18H16ClN5OS2 and a molecular weight of 417.95 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol
PubChem CID87258114
Molecular FormulaC18H16ClN5OS2
Molecular Weight417.95 g/mol
Exact Mass417.05
IUPAC Name[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(-c2sccc2C)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H16ClN5OS2/c1-3-24-16(21-22-17(24)14-10(2)7-8-27-14)13(26)15-20-18(25-23-15)11-5-4-6-12(19)9-11/h4-9,13,26H,3H2,1-2H3
InChIKeyWSLIJRZCISMOTK-UHFFFAOYSA-N
XLogP5.06
TPSA69.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.95
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol?
The IUPAC name of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol (CID 87258114) is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-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-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol?
The canonical SMILES for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol is CCn1c(-c2sccc2C)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1.
What is the InChIKey of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol?
The InChIKey is WSLIJRZCISMOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS2/c1-3-24-16(21-22-17(24)14-10(2)7-8-27-14)13(26)15-20-18(25-23-15)11-5-4-6-12(19)9-11/h4-9,13,26H,3H2,1-2H3.
What are the key properties of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol?
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol has a molecular weight of 417.95 g/mol, XLogP of 5.06, 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-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol is sourced from PubChem (CID 87258114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).