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

C17H13ClFN5OS2 — CID 87258071

IUPAC[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
SMILESCCn1c(-c2cccs2)nnc1C(S)c1nc(-c2cc(Cl)ccc2F)no1
InChIInChI=1S/C17H13ClFN5OS2/c1-2-24-15(12-4-3-7-27-12)21-22-16(24)13(26)17-20-14(23-25-17)10-8-9(18)5-6-11(10)19/h3-8,13,26H,2H2,1H3
InChIKeyISVRGMUZQGQYPY-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.89
Rot. Bonds5

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

[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol (PubChem CID 87258071) has the molecular formula C17H13ClFN5OS2 and a molecular weight of 421.91 g/mol. Its IUPAC name is [3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol.

Molecular Properties

Compound Name[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
PubChem CID87258071
Molecular FormulaC17H13ClFN5OS2
Molecular Weight421.91 g/mol
Exact Mass421.02
IUPAC Name[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
SMILESCCn1c(-c2cccs2)nnc1C(S)c1nc(-c2cc(Cl)ccc2F)no1
InChIInChI=1S/C17H13ClFN5OS2/c1-2-24-15(12-4-3-7-27-12)21-22-16(24)13(26)17-20-14(23-25-17)10-8-9(18)5-6-11(10)19/h3-8,13,26H,2H2,1H3
InChIKeyISVRGMUZQGQYPY-UHFFFAOYSA-N
XLogP4.89
TPSA69.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.89
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 [3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol?
The IUPAC name of [3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol (CID 87258071) is [3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol.
What is the SMILES notation for [3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol?
The canonical SMILES for [3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol is CCn1c(-c2cccs2)nnc1C(S)c1nc(-c2cc(Cl)ccc2F)no1.
What is the InChIKey of [3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol?
The InChIKey is ISVRGMUZQGQYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5OS2/c1-2-24-15(12-4-3-7-27-12)21-22-16(24)13(26)17-20-14(23-25-17)10-8-9(18)5-6-11(10)19/h3-8,13,26H,2H2,1H3.
What are the key properties of [3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol?
[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol has a molecular weight of 421.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol is sourced from PubChem (CID 87258071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).