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

C20H16FN5O3S — CID 2570273

IUPAC2-[[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
SMILESCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1[C@H]1COc2ccccc2O1
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/t16-/m1/s1
InChIKeyBAAOBHVTIOMRBP-MRXNPFEDSA-N
MW425.45 g/mol
LogP3.81
Rot. Bonds5

About 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

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 (PubChem CID 2570273) has the molecular formula C20H16FN5O3S and a molecular weight of 425.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID2570273
Molecular FormulaC20H16FN5O3S
Molecular Weight425.45 g/mol
Exact Mass425.10
IUPAC Name2-[[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
SMILESCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1[C@H]1COc2ccccc2O1
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/t16-/m1/s1
InChIKeyBAAOBHVTIOMRBP-MRXNPFEDSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1[C@H]1COc2ccccc2O1.
What is the InChIKey of 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?
The InChIKey is BAAOBHVTIOMRBP-MRXNPFEDSA-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/t16-/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 2570273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).