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

C13H13N3O2S — CID 3308925

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C2COc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C13H13N3O2S/c1-2-7-16-12(14-15-13(16)19)11-8-17-9-5-3-4-6-10(9)18-11/h2-6,11H,1,7-8H2,(H,15,19)
InChIKeyUXWIWMSECBUGBZ-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.64
Rot. Bonds3

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 3308925) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID3308925
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C2COc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C13H13N3O2S/c1-2-7-16-12(14-15-13(16)19)11-8-17-9-5-3-4-6-10(9)18-11/h2-6,11H,1,7-8H2,(H,15,19)
InChIKeyUXWIWMSECBUGBZ-UHFFFAOYSA-N
XLogP2.64
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1H-1,2,4-triazole-5-thione
CID 42108862
3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 42971415
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 51140897
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-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2060442
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
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
(4R)-5-[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41131774
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 3308925) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(C2COc3ccccc3O2)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UXWIWMSECBUGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-7-16-12(14-15-13(16)19)11-8-17-9-5-3-4-6-10(9)18-11/h2-6,11H,1,7-8H2,(H,15,19).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 275.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3308925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).