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

C21H31N5 — CID 112960786

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
SMILESCC1CCCN(c2nncc(Nc3c(C(C)C)cccc3C(C)C)n2)C1
InChIInChI=1S/C21H31N5/c1-14(2)17-9-6-10-18(15(3)4)20(17)23-19-12-22-25-21(24-19)26-11-7-8-16(5)13-26/h6,9-10,12,14-16H,7-8,11,13H2,1-5H3,(H,23,24,25)
InChIKeyOJLYARFIMXFWCW-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.10
Rot. Bonds5

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

N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine (PubChem CID 112960786) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
PubChem CID112960786
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
SMILESCC1CCCN(c2nncc(Nc3c(C(C)C)cccc3C(C)C)n2)C1
InChIInChI=1S/C21H31N5/c1-14(2)17-9-6-10-18(15(3)4)20(17)23-19-12-22-25-21(24-19)26-11-7-8-16(5)13-26/h6,9-10,12,14-16H,7-8,11,13H2,1-5H3,(H,23,24,25)
InChIKeyOJLYARFIMXFWCW-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine (CID 112960786) is N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine is CC1CCCN(c2nncc(Nc3c(C(C)C)cccc3C(C)C)n2)C1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine?
The InChIKey is OJLYARFIMXFWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-14(2)17-9-6-10-18(15(3)4)20(17)23-19-12-22-25-21(24-19)26-11-7-8-16(5)13-26/h6,9-10,12,14-16H,7-8,11,13H2,1-5H3,(H,23,24,25).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine?
N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine has a molecular weight of 353.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112960786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).