2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C20H16FN5O3S — CID 2997551

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H16FN5O3S/c1-26-18(16-10-27-14-4-2-3-5-15(14)28-16)23-25-20(26)30-11-17-22-24-19(29-17)12-6-8-13(21)9-7-12/h2-9,16H,10-11H2,1H3
InChIKeyBAAOBHVTIOMRBP-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.81
Rot. Bonds5

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 2997551) has the molecular formula C20H16FN5O3S and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID2997551
Molecular FormulaC20H16FN5O3S
Molecular Weight425.45 g/mol
Exact Mass425.10
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H16FN5O3S/c1-26-18(16-10-27-14-4-2-3-5-15(14)28-16)23-25-20(26)30-11-17-22-24-19(29-17)12-6-8-13(21)9-7-12/h2-9,16H,10-11H2,1H3
InChIKeyBAAOBHVTIOMRBP-UHFFFAOYSA-N
XLogP3.81
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[5-(3,4-Dimethoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-5-phenyl-[1,3,4]oxadiazole
CID 647719
2-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2821712
2-[[5-[(2-Fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 3679204
2-(4-Fluorophenyl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 4963458
N-[[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methyl]acetamide
CID 16258155
2-[[4-Ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole
CID 67070483
2-[[4-Ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,3,4-oxadiazole
CID 67070798
N-[(3-benzylsulfanyl)-5-(1,4-benzodioxan-2-yl)-4h-1,2,4-triazol-4-yl]benzamide
CID 129757696
2-[[5-[(2-Fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2082746
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2097622
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2097623
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2570273

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 2997551) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is Cn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1C1COc2ccccc2O1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is BAAOBHVTIOMRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3S/c1-26-18(16-10-27-14-4-2-3-5-15(14)28-16)23-25-20(26)30-11-17-22-24-19(29-17)12-6-8-13(21)9-7-12/h2-9,16H,10-11H2,1H3.
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 425.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2997551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).