2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C22H20FN5O2S — CID 41272778

IUPAC2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H20FN5O2S/c23-17-10-8-15(9-11-17)20-25-27-22(28(20)13-18-7-4-12-29-18)31-14-19-24-26-21(30-19)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m0/s1
InChIKeyAXBLBXSTHYNAHH-SFHVURJKSA-N
MW437.50 g/mol
LogP4.61
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 41272778) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID41272778
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H20FN5O2S/c23-17-10-8-15(9-11-17)20-25-27-22(28(20)13-18-7-4-12-29-18)31-14-19-24-26-21(30-19)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m0/s1
InChIKeyAXBLBXSTHYNAHH-SFHVURJKSA-N
XLogP4.61
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
4-fluoro-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 1162672
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
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
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
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
2-[4-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 46519611
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 43023283

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 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) is 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is Fc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is AXBLBXSTHYNAHH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c23-17-10-8-15(9-11-17)20-25-27-22(28(20)13-18-7-4-12-29-18)31-14-19-24-26-21(30-19)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m0/s1.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 437.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 41272778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).