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

C14H15N3O2S — CID 3990632

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SC)nnc1C1COc2ccccc2O1
InChIInChI=1S/C14H15N3O2S/c1-3-8-17-13(15-16-14(17)20-2)12-9-18-10-6-4-5-7-11(10)19-12/h3-7,12H,1,8-9H2,2H3
InChIKeyMQRQMMSRNAJQHN-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.70
Rot. Bonds4

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 3990632) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID3990632
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SC)nnc1C1COc2ccccc2O1
InChIInChI=1S/C14H15N3O2S/c1-3-8-17-13(15-16-14(17)20-2)12-9-18-10-6-4-5-7-11(10)19-12/h3-7,12H,1,8-9H2,2H3
InChIKeyMQRQMMSRNAJQHN-UHFFFAOYSA-N
XLogP2.70
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.70
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-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole (CID 3990632) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SC)nnc1C1COc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is MQRQMMSRNAJQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-8-17-13(15-16-14(17)20-2)12-9-18-10-6-4-5-7-11(10)19-12/h3-7,12H,1,8-9H2,2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 289.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 3990632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).