3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine

C16H19N5O2 — CID 112961433

IUPAC3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine
SMILESc1cc2c(cc1Nc1cnnc(N3CCCCCC3)n1)OCO2
InChIInChI=1S/C16H19N5O2/c1-2-4-8-21(7-3-1)16-19-15(10-17-20-16)18-12-5-6-13-14(9-12)23-11-22-13/h5-6,9-10H,1-4,7-8,11H2,(H,18,19,20)
InChIKeyZCWACQAJKPIKJY-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.72
Rot. Bonds3

About 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine

3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine (PubChem CID 112961433) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine
PubChem CID112961433
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine
SMILESc1cc2c(cc1Nc1cnnc(N3CCCCCC3)n1)OCO2
InChIInChI=1S/C16H19N5O2/c1-2-4-8-21(7-3-1)16-19-15(10-17-20-16)18-12-5-6-13-14(9-12)23-11-22-13/h5-6,9-10H,1-4,7-8,11H2,(H,18,19,20)
InChIKeyZCWACQAJKPIKJY-UHFFFAOYSA-N
XLogP2.72
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine (CID 112961433) is 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine is c1cc2c(cc1Nc1cnnc(N3CCCCCC3)n1)OCO2.
What is the InChIKey of 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine?
The InChIKey is ZCWACQAJKPIKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-4-8-21(7-3-1)16-19-15(10-17-20-16)18-12-5-6-13-14(9-12)23-11-22-13/h5-6,9-10H,1-4,7-8,11H2,(H,18,19,20).
What are the key properties of 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine?
3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine has a molecular weight of 313.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112961433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).