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

C20H18FN3O2S — CID 2404834

IUPAC3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H18FN3O2S/c1-2-11-24-19(18-12-25-16-5-3-4-6-17(16)26-18)22-23-20(24)27-13-14-7-9-15(21)10-8-14/h2-10,18H,1,11-13H2/t18-/m1/s1
InChIKeyCDCMVYNTPKERLD-GOSISDBHSA-N
MW383.45 g/mol
LogP4.41
Rot. Bonds6

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

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 2404834) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID2404834
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H18FN3O2S/c1-2-11-24-19(18-12-25-16-5-3-4-6-17(16)26-18)22-23-20(24)27-13-14-7-9-15(21)10-8-14/h2-10,18H,1,11-13H2/t18-/m1/s1
InChIKeyCDCMVYNTPKERLD-GOSISDBHSA-N
XLogP4.41
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 2404834) is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-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-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(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-prop-2-enyl-1,2,4-triazole?
The InChIKey is CDCMVYNTPKERLD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-2-11-24-19(18-12-25-16-5-3-4-6-17(16)26-18)22-23-20(24)27-13-14-7-9-15(21)10-8-14/h2-10,18H,1,11-13H2/t18-/m1/s1.
What are the key properties of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 383.45 g/mol, XLogP of 4.41, 6 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-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 2404834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).