5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine

C12H14N4O2 — CID 112596389

IUPAC5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2cccc3c2OCCO3)n1C
InChIInChI=1S/C12H14N4O2/c1-13-12-15-14-11(16(12)2)8-4-3-5-9-10(8)18-7-6-17-9/h3-5H,6-7H2,1-2H3,(H,13,15)
InChIKeyASTBFQWVVXBOIZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.29
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine

5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 112596389) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID112596389
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2cccc3c2OCCO3)n1C
InChIInChI=1S/C12H14N4O2/c1-13-12-15-14-11(16(12)2)8-4-3-5-9-10(8)18-7-6-17-9/h3-5H,6-7H2,1-2H3,(H,13,15)
InChIKeyASTBFQWVVXBOIZ-UHFFFAOYSA-N
XLogP1.29
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine (CID 112596389) is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine is CNc1nnc(-c2cccc3c2OCCO3)n1C.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is ASTBFQWVVXBOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-13-12-15-14-11(16(12)2)8-4-3-5-9-10(8)18-7-6-17-9/h3-5H,6-7H2,1-2H3,(H,13,15).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine?
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 246.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 112596389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).