2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole

C23H21FN4O2S — CID 2999779

IUPAC2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
SMILESFc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2CC2CCCO2)cc1
InChIInChI=1S/C23H21FN4O2S/c24-18-10-8-17(9-11-18)22-26-27-23(28(22)14-19-7-4-12-29-19)31-15-21-25-13-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2
InChIKeyFAVHZOBQADFOEC-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.21
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole

2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole (PubChem CID 2999779) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
PubChem CID2999779
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
SMILESFc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2CC2CCCO2)cc1
InChIInChI=1S/C23H21FN4O2S/c24-18-10-8-17(9-11-18)22-26-27-23(28(22)14-19-7-4-12-29-19)31-15-21-25-13-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2
InChIKeyFAVHZOBQADFOEC-UHFFFAOYSA-N
XLogP5.21
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole (CID 2999779) is 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole is Fc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2CC2CCCO2)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
The InChIKey is FAVHZOBQADFOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c24-18-10-8-17(9-11-18)22-26-27-23(28(22)14-19-7-4-12-29-19)31-15-21-25-13-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole has a molecular weight of 436.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 2999779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).