5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole

C21H19FN4O2S — CID 8881265

IUPAC5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole
SMILESCOc1ccc(-c2nnc(SCc3noc(-c4ccc(F)cc4)c3C)n2C)cc1
InChIInChI=1S/C21H19FN4O2S/c1-13-18(25-28-19(13)14-4-8-16(22)9-5-14)12-29-21-24-23-20(26(21)2)15-6-10-17(27-3)11-7-15/h4-11H,12H2,1-3H3
InChIKeyBOEMGCCNNUXJHO-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.89
Rot. Bonds6

About 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole

5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole (PubChem CID 8881265) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole
PubChem CID8881265
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole
SMILESCOc1ccc(-c2nnc(SCc3noc(-c4ccc(F)cc4)c3C)n2C)cc1
InChIInChI=1S/C21H19FN4O2S/c1-13-18(25-28-19(13)14-4-8-16(22)9-5-14)12-29-21-24-23-20(26(21)2)15-6-10-17(27-3)11-7-15/h4-11H,12H2,1-3H3
InChIKeyBOEMGCCNNUXJHO-UHFFFAOYSA-N
XLogP4.89
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole (CID 8881265) is 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole is COc1ccc(-c2nnc(SCc3noc(-c4ccc(F)cc4)c3C)n2C)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole?
The InChIKey is BOEMGCCNNUXJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-13-18(25-28-19(13)14-4-8-16(22)9-5-14)12-29-21-24-23-20(26(21)2)15-6-10-17(27-3)11-7-15/h4-11H,12H2,1-3H3.
What are the key properties of 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole?
5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole has a molecular weight of 410.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole is sourced from PubChem (CID 8881265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).