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

C21H19FN6O2S — CID 55572238

IUPAC5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESFc1ccc(-c2nnc(SCc3nc(-c4ccccn4)no3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H19FN6O2S/c22-15-8-6-14(7-9-15)20-25-26-21(28(20)12-16-4-3-11-29-16)31-13-18-24-19(27-30-18)17-5-1-2-10-23-17/h1-2,5-10,16H,3-4,11-13H2
InChIKeySQPXDAVHMZZVOP-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.00
Rot. Bonds7

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

5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole (PubChem CID 55572238) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole
PubChem CID55572238
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESFc1ccc(-c2nnc(SCc3nc(-c4ccccn4)no3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H19FN6O2S/c22-15-8-6-14(7-9-15)20-25-26-21(28(20)12-16-4-3-11-29-16)31-13-18-24-19(27-30-18)17-5-1-2-10-23-17/h1-2,5-10,16H,3-4,11-13H2
InChIKeySQPXDAVHMZZVOP-UHFFFAOYSA-N
XLogP4.00
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 43023283
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 41272778
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
3-(4-ethylphenyl)-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 17432566
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole (CID 55572238) is 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole is Fc1ccc(-c2nnc(SCc3nc(-c4ccccn4)no3)n2CC2CCCO2)cc1.
What is the InChIKey of 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The InChIKey is SQPXDAVHMZZVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c22-15-8-6-14(7-9-15)20-25-26-21(28(20)12-16-4-3-11-29-16)31-13-18-24-19(27-30-18)17-5-1-2-10-23-17/h1-2,5-10,16H,3-4,11-13H2.
What are the key properties of 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole has a molecular weight of 438.49 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 55572238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).