3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione

C12H14N4O2S — CID 64573235

IUPAC3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N4O2S/c13-11-14-15-12(19)16(11)4-3-8-1-2-9-10(7-8)18-6-5-17-9/h1-2,7H,3-6H2,(H2,13,14)(H,15,19)
InChIKeyZYOGAQQEWGPYRX-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.54
Rot. Bonds3

About 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione

3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64573235) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID64573235
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N4O2S/c13-11-14-15-12(19)16(11)4-3-8-1-2-9-10(7-8)18-6-5-17-9/h1-2,7H,3-6H2,(H2,13,14)(H,15,19)
InChIKeyZYOGAQQEWGPYRX-UHFFFAOYSA-N
XLogP1.54
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64571510
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863354
3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole
CID 55183116
3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106040067
5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine
CID 84611439
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-2,6-dione
CID 63788370
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]imidazolidine-2,4-dione
CID 79777063
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide
CID 82080478
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-oxazol-5-amine
CID 75357494
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 64573235) is 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZYOGAQQEWGPYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c13-11-14-15-12(19)16(11)4-3-8-1-2-9-10(7-8)18-6-5-17-9/h1-2,7H,3-6H2,(H2,13,14)(H,15,19).
What are the key properties of 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 278.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64573235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).