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

C20H17ClFN5O2S — CID 67070894

IUPAC2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3cc(Cl)ccc3F)o2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H17ClFN5O2S/c1-3-27-18(12-4-7-14(28-2)8-5-12)24-26-20(27)30-11-17-23-25-19(29-17)15-10-13(21)6-9-16(15)22/h4-10H,3,11H2,1-2H3
InChIKeyOBOZRSWQXNRAGF-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.11
Rot. Bonds7

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

2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 67070894) has the molecular formula C20H17ClFN5O2S and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID67070894
Molecular FormulaC20H17ClFN5O2S
Molecular Weight445.91 g/mol
Exact Mass445.08
IUPAC Name2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3cc(Cl)ccc3F)o2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H17ClFN5O2S/c1-3-27-18(12-4-7-14(28-2)8-5-12)24-26-20(27)30-11-17-23-25-19(29-17)15-10-13(21)6-9-16(15)22/h4-10H,3,11H2,1-2H3
InChIKeyOBOZRSWQXNRAGF-UHFFFAOYSA-N
XLogP5.11
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 67070894) is 2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is CCn1c(SCc2nnc(-c3cc(Cl)ccc3F)o2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is OBOZRSWQXNRAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2S/c1-3-27-18(12-4-7-14(28-2)8-5-12)24-26-20(27)30-11-17-23-25-19(29-17)15-10-13(21)6-9-16(15)22/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 445.91 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 67070894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).