3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine

C17H24N6O2 — CID 70457325

IUPAC3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine
SMILESNC(c1ncn(N)n1)C1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C17H24N6O2/c18-16(17-20-11-23(19)21-17)12-5-7-22(8-6-12)9-13-10-24-14-3-1-2-4-15(14)25-13/h1-4,11-13,16H,5-10,18-19H2
InChIKeyOSCDWCCSPOUYND-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.54
Rot. Bonds4

About 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine

3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine (PubChem CID 70457325) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine.

Molecular Properties

Compound Name3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine
PubChem CID70457325
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine
SMILESNC(c1ncn(N)n1)C1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C17H24N6O2/c18-16(17-20-11-23(19)21-17)12-5-7-22(8-6-12)9-13-10-24-14-3-1-2-4-15(14)25-13/h1-4,11-13,16H,5-10,18-19H2
InChIKeyOSCDWCCSPOUYND-UHFFFAOYSA-N
XLogP0.54
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine?
The IUPAC name of 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine (CID 70457325) is 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine.
What is the SMILES notation for 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine?
The canonical SMILES for 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine is NC(c1ncn(N)n1)C1CCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine?
The InChIKey is OSCDWCCSPOUYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c18-16(17-20-11-23(19)21-17)12-5-7-22(8-6-12)9-13-10-24-14-3-1-2-4-15(14)25-13/h1-4,11-13,16H,5-10,18-19H2.
What are the key properties of 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine?
3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine has a molecular weight of 344.42 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,2,4-triazol-1-amine is sourced from PubChem (CID 70457325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).