3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine

C21H31N5 — CID 112961435

IUPAC3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine
SMILESCC(C)c1cccc(C(C)C)c1Nc1cnnc(N2CCCCCC2)n1
InChIInChI=1S/C21H31N5/c1-15(2)17-10-9-11-18(16(3)4)20(17)23-19-14-22-25-21(24-19)26-12-7-5-6-8-13-26/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,23,24,25)
InChIKeyRYEIUXLXQLHZIJ-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.24
Rot. Bonds5

About 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine

3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine (PubChem CID 112961435) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine
PubChem CID112961435
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine
SMILESCC(C)c1cccc(C(C)C)c1Nc1cnnc(N2CCCCCC2)n1
InChIInChI=1S/C21H31N5/c1-15(2)17-10-9-11-18(16(3)4)20(17)23-19-14-22-25-21(24-19)26-12-7-5-6-8-13-26/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,23,24,25)
InChIKeyRYEIUXLXQLHZIJ-UHFFFAOYSA-N
XLogP5.24
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine (CID 112961435) is 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine is CC(C)c1cccc(C(C)C)c1Nc1cnnc(N2CCCCCC2)n1.
What is the InChIKey of 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine?
The InChIKey is RYEIUXLXQLHZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-15(2)17-10-9-11-18(16(3)4)20(17)23-19-14-22-25-21(24-19)26-12-7-5-6-8-13-26/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,23,24,25).
What are the key properties of 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine?
3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine has a molecular weight of 353.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 112961435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).