5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C20H17ClFN5O2S — CID 67070621

IUPAC5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3noc(-c4cc(Cl)ccc4F)n3)n2C)cc1
InChIInChI=1S/C20H17ClFN5O2S/c1-11(17-23-19(29-26-17)15-10-13(21)6-9-16(15)22)30-20-25-24-18(27(20)2)12-4-7-14(28-3)8-5-12/h4-11H,1-3H3
InChIKeyHROGODRDPFPGMX-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.19
Rot. Bonds6

About 5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 67070621) has the molecular formula C20H17ClFN5O2S and a molecular weight of 445.91 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID67070621
Molecular FormulaC20H17ClFN5O2S
Molecular Weight445.91 g/mol
Exact Mass445.08
IUPAC Name5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3noc(-c4cc(Cl)ccc4F)n3)n2C)cc1
InChIInChI=1S/C20H17ClFN5O2S/c1-11(17-23-19(29-26-17)15-10-13(21)6-9-16(15)22)30-20-25-24-18(27(20)2)12-4-7-14(28-3)8-5-12/h4-11H,1-3H3
InChIKeyHROGODRDPFPGMX-UHFFFAOYSA-N
XLogP5.19
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.19
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-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 67070621) is 5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is COc1ccc(-c2nnc(SC(C)c3noc(-c4cc(Cl)ccc4F)n3)n2C)cc1.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is HROGODRDPFPGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2S/c1-11(17-23-19(29-26-17)15-10-13(21)6-9-16(15)22)30-20-25-24-18(27(20)2)12-4-7-14(28-3)8-5-12/h4-11H,1-3H3.
What are the key properties of 5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
5-(5-chloro-2-fluorophenyl)-3-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 445.91 g/mol, XLogP of 5.19, 6 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-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).