[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol

C17H13ClFN5O2S — CID 87258011

IUPAC[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(-c2ccco2)nnc1C(S)c1noc(-c2cc(Cl)ccc2F)n1
InChIInChI=1S/C17H13ClFN5O2S/c1-2-24-15(12-4-3-7-25-12)21-22-16(24)13(27)14-20-17(26-23-14)10-8-9(18)5-6-11(10)19/h3-8,13,27H,2H2,1H3
InChIKeyARSWINGLVINIQV-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.42
Rot. Bonds5

About [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol

[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol (PubChem CID 87258011) has the molecular formula C17H13ClFN5O2S and a molecular weight of 405.84 g/mol. Its IUPAC name is [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol
PubChem CID87258011
Molecular FormulaC17H13ClFN5O2S
Molecular Weight405.84 g/mol
Exact Mass405.05
IUPAC Name[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(-c2ccco2)nnc1C(S)c1noc(-c2cc(Cl)ccc2F)n1
InChIInChI=1S/C17H13ClFN5O2S/c1-2-24-15(12-4-3-7-25-12)21-22-16(24)13(27)14-20-17(26-23-14)10-8-9(18)5-6-11(10)19/h3-8,13,27H,2H2,1H3
InChIKeyARSWINGLVINIQV-UHFFFAOYSA-N
XLogP4.42
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.42
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-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol?
The IUPAC name of [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol (CID 87258011) is [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol.
What is the SMILES notation for [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol?
The canonical SMILES for [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol is CCn1c(-c2ccco2)nnc1C(S)c1noc(-c2cc(Cl)ccc2F)n1.
What is the InChIKey of [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol?
The InChIKey is ARSWINGLVINIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O2S/c1-2-24-15(12-4-3-7-25-12)21-22-16(24)13(27)14-20-17(26-23-14)10-8-9(18)5-6-11(10)19/h3-8,13,27H,2H2,1H3.
What are the key properties of [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol?
[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol has a molecular weight of 405.84 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methanethiol is sourced from PubChem (CID 87258011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).