3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C18H16FN3O2S — CID 6976617

IUPAC3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H16FN3O2S/c1-22-17(16-10-23-14-4-2-3-5-15(14)24-16)20-21-18(22)25-11-12-6-8-13(19)9-7-12/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyXFPOLLMHPKGKCH-MRXNPFEDSA-N
MW357.41 g/mol
LogP3.76
Rot. Bonds4

About 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 6976617) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID6976617
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H16FN3O2S/c1-22-17(16-10-23-14-4-2-3-5-15(14)24-16)20-21-18(22)25-11-12-6-8-13(19)9-7-12/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyXFPOLLMHPKGKCH-MRXNPFEDSA-N
XLogP3.76
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 6976617) is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1.
What is the InChIKey of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is XFPOLLMHPKGKCH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-22-17(16-10-23-14-4-2-3-5-15(14)24-16)20-21-18(22)25-11-12-6-8-13(19)9-7-12/h2-9,16H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 357.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 6976617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).