4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline

C23H28N8 — CID 46220133

IUPAC4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nc(-n3nc(C)cc3C)nc(-n3nc(C)cc3C)n2)cc1
InChIInChI=1S/C23H28N8/c1-7-29(8-2)20-11-9-19(10-12-20)21-24-22(30-17(5)13-15(3)27-30)26-23(25-21)31-18(6)14-16(4)28-31/h9-14H,7-8H2,1-6H3
InChIKeyJERHCAZKZXMKMU-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.99
Rot. Bonds6

About 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline

4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline (PubChem CID 46220133) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline
PubChem CID46220133
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nc(-n3nc(C)cc3C)nc(-n3nc(C)cc3C)n2)cc1
InChIInChI=1S/C23H28N8/c1-7-29(8-2)20-11-9-19(10-12-20)21-24-22(30-17(5)13-15(3)27-30)26-23(25-21)31-18(6)14-16(4)28-31/h9-14H,7-8H2,1-6H3
InChIKeyJERHCAZKZXMKMU-UHFFFAOYSA-N
XLogP3.99
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline?
The IUPAC name of 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline (CID 46220133) is 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2nc(-n3nc(C)cc3C)nc(-n3nc(C)cc3C)n2)cc1.
What is the InChIKey of 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline?
The InChIKey is JERHCAZKZXMKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-7-29(8-2)20-11-9-19(10-12-20)21-24-22(30-17(5)13-15(3)27-30)26-23(25-21)31-18(6)14-16(4)28-31/h9-14H,7-8H2,1-6H3.
What are the key properties of 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline?
4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline has a molecular weight of 416.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline is sourced from PubChem (CID 46220133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).