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

C10H10N4O2S — CID 5200023

IUPAC4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(C2COc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C10H10N4O2S/c11-14-9(12-13-10(14)17)8-5-15-6-3-1-2-4-7(6)16-8/h1-4,8H,5,11H2,(H,13,17)
InChIKeySCESYRFXYMDSGI-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.17
Rot. Bonds1

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

4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 5200023) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID5200023
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(C2COc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C10H10N4O2S/c11-14-9(12-13-10(14)17)8-5-15-6-3-1-2-4-7(6)16-8/h1-4,8H,5,11H2,(H,13,17)
InChIKeySCESYRFXYMDSGI-UHFFFAOYSA-N
XLogP1.17
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.17
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

4-Amino-2,4-dihydro-5-[(4-methoxyphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 2374148
4-Amino-2,4-dihydro-5-(phenoxymethyl)-3H-1,2,4-triazole-3-thione
CID 821638
5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2835294
4-amino-5-[(4-ethoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 40538649
4-amino-5-[(4-fluorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 902459
4-Amino-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 3087631
5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
CID 3308925
5-[(2r)-2,3-Dihydro-1,4-Benzodioxin-2-Yl]-2,4-Dihydro-3h-1,2,4-Triazole-3-Thione
CID 789293
5-[(2s)-2,3-Dihydro-1,4-Benzodioxin-2-Yl]-2,4-Dihydro-3h-1,2,4-Triazole-3-Thione
CID 789294
5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 2821707
5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 5178656
4-amino-5-(2-ethoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 7131285

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione (CID 5200023) is 4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione is Nn1c(C2COc3ccccc3O2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SCESYRFXYMDSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c11-14-9(12-13-10(14)17)8-5-15-6-3-1-2-4-7(6)16-8/h1-4,8H,5,11H2,(H,13,17).
What are the key properties of 4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 250.28 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5200023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).