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

C15H15ClFN5O2S — CID 11740699

IUPAC5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(COC)nnc1SCc1noc(-c2cc(Cl)ccc2F)n1
InChIInChI=1S/C15H15ClFN5O2S/c1-3-22-13(7-23-2)19-20-15(22)25-8-12-18-14(24-21-12)10-6-9(16)4-5-11(10)17/h4-6H,3,7-8H2,1-2H3
InChIKeyITEQETBMOMLANQ-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.58
Rot. Bonds7

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

5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 11740699) has the molecular formula C15H15ClFN5O2S and a molecular weight of 383.84 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID11740699
Molecular FormulaC15H15ClFN5O2S
Molecular Weight383.84 g/mol
Exact Mass383.06
IUPAC Name5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(COC)nnc1SCc1noc(-c2cc(Cl)ccc2F)n1
InChIInChI=1S/C15H15ClFN5O2S/c1-3-22-13(7-23-2)19-20-15(22)25-8-12-18-14(24-21-12)10-6-9(16)4-5-11(10)17/h4-6H,3,7-8H2,1-2H3
InChIKeyITEQETBMOMLANQ-UHFFFAOYSA-N
XLogP3.58
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 11740699) is 5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCn1c(COC)nnc1SCc1noc(-c2cc(Cl)ccc2F)n1.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is ITEQETBMOMLANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O2S/c1-3-22-13(7-23-2)19-20-15(22)25-8-12-18-14(24-21-12)10-6-9(16)4-5-11(10)17/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 383.84 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-fluorophenyl)-3-[[4-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 11740699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).