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

C15H15ClFN5O2S — CID 87257968

IUPAC[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(COC)nnc1C(S)c1noc(-c2cc(Cl)ccc2F)n1
InChIInChI=1S/C15H15ClFN5O2S/c1-3-22-11(7-23-2)19-20-14(22)12(25)13-18-15(24-21-13)9-6-8(16)4-5-10(9)17/h4-6,12,25H,3,7H2,1-2H3
InChIKeyLGAKCZKDJABDOZ-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.31
Rot. Bonds6

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

[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol (PubChem CID 87257968) has the molecular formula C15H15ClFN5O2S and a molecular weight of 383.84 g/mol. Its IUPAC name is [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol
PubChem CID87257968
Molecular FormulaC15H15ClFN5O2S
Molecular Weight383.84 g/mol
Exact Mass383.06
IUPAC Name[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(COC)nnc1C(S)c1noc(-c2cc(Cl)ccc2F)n1
InChIInChI=1S/C15H15ClFN5O2S/c1-3-22-11(7-23-2)19-20-14(22)12(25)13-18-15(24-21-13)9-6-8(16)4-5-10(9)17/h4-6,12,25H,3,7H2,1-2H3
InChIKeyLGAKCZKDJABDOZ-UHFFFAOYSA-N
XLogP3.31
TPSA78.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.31
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-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol (CID 87257968) is [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol is CCn1c(COC)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-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol?
The InChIKey is LGAKCZKDJABDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O2S/c1-3-22-11(7-23-2)19-20-14(22)12(25)13-18-15(24-21-13)9-6-8(16)4-5-10(9)17/h4-6,12,25H,3,7H2,1-2H3.
What are the key properties of [5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol?
[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol has a molecular weight of 383.84 g/mol, XLogP of 3.31, 6 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-(methoxymethyl)-1,2,4-triazol-3-yl]methanethiol is sourced from PubChem (CID 87257968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).