4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

C17H18N4O2S — CID 51140897

IUPAC4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESC=CCn1c(SCCCC#N)nnc1C1COc2ccccc2O1
InChIInChI=1S/C17H18N4O2S/c1-2-10-21-16(19-20-17(21)24-11-6-5-9-18)15-12-22-13-7-3-4-8-14(13)23-15/h2-4,7-8,15H,1,5-6,10-12H2
InChIKeyDZNXIYBZRXSEKK-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.37
Rot. Bonds7

About 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 51140897) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID51140897
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESC=CCn1c(SCCCC#N)nnc1C1COc2ccccc2O1
InChIInChI=1S/C17H18N4O2S/c1-2-10-21-16(19-20-17(21)24-11-6-5-9-18)15-12-22-13-7-3-4-8-14(13)23-15/h2-4,7-8,15H,1,5-6,10-12H2
InChIKeyDZNXIYBZRXSEKK-UHFFFAOYSA-N
XLogP3.37
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 42971415
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 41188277
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 42988299
5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 41131222
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41142624
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 40583677
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7420973
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
CID 8675849
6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41213916
3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133434129
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41079681
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40863612

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 51140897) is 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is C=CCn1c(SCCCC#N)nnc1C1COc2ccccc2O1.
What is the InChIKey of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is DZNXIYBZRXSEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-10-21-16(19-20-17(21)24-11-6-5-9-18)15-12-22-13-7-3-4-8-14(13)23-15/h2-4,7-8,15H,1,5-6,10-12H2.
What are the key properties of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 342.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 51140897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).