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

C21H20FN5O2S — CID 67070483

IUPAC2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3cc(C)ccc3F)o2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H20FN5O2S/c1-4-27-19(14-6-8-15(28-3)9-7-14)24-26-21(27)30-12-18-23-25-20(29-18)16-11-13(2)5-10-17(16)22/h5-11H,4,12H2,1-3H3
InChIKeyBZYDMKFOJCIZET-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.76
Rot. Bonds7

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

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole (PubChem CID 67070483) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole
PubChem CID67070483
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3cc(C)ccc3F)o2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H20FN5O2S/c1-4-27-19(14-6-8-15(28-3)9-7-14)24-26-21(27)30-12-18-23-25-20(29-18)16-11-13(2)5-10-17(16)22/h5-11H,4,12H2,1-3H3
InChIKeyBZYDMKFOJCIZET-UHFFFAOYSA-N
XLogP4.76
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole (CID 67070483) is 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole is CCn1c(SCc2nnc(-c3cc(C)ccc3F)o2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is BZYDMKFOJCIZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-4-27-19(14-6-8-15(28-3)9-7-14)24-26-21(27)30-12-18-23-25-20(29-18)16-11-13(2)5-10-17(16)22/h5-11H,4,12H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole?
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 425.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 67070483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).