3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C11H12N4O2S — CID 852261

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C11H12N4O2S/c12-10-13-11(15-14-10)18-6-7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5H,3-4,6H2,(H3,12,13,14,15)
InChIKeyBQIGSUNZSKTUGR-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.45
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 852261) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID852261
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C11H12N4O2S/c12-10-13-11(15-14-10)18-6-7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5H,3-4,6H2,(H3,12,13,14,15)
InChIKeyBQIGSUNZSKTUGR-UHFFFAOYSA-N
XLogP1.45
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 852261) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2ccc3c(c2)OCCO3)n[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is BQIGSUNZSKTUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c12-10-13-11(15-14-10)18-6-7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5H,3-4,6H2,(H3,12,13,14,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 264.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 852261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).