N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine

C30H36N8 — CID 143269788

IUPACN,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine
SMILESCCN(C)Nc1ccc(-c2nnc(N(Cc3ccccc3)Cc3ccccc3)c(N3CCNCC3)n2)cc1
InChIInChI=1S/C30H36N8/c1-3-36(2)35-27-16-14-26(15-17-27)28-32-29(37-20-18-31-19-21-37)30(34-33-28)38(22-24-10-6-4-7-11-24)23-25-12-8-5-9-13-25/h4-17,31,35H,3,18-23H2,1-2H3
InChIKeyJWQHNUNLNNKIDS-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.43
Rot. Bonds10

About N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine

N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine (PubChem CID 143269788) has the molecular formula C30H36N8 and a molecular weight of 508.67 g/mol. Its IUPAC name is N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine.

Molecular Properties

Compound NameN,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine
PubChem CID143269788
Molecular FormulaC30H36N8
Molecular Weight508.67 g/mol
Exact Mass508.31
IUPAC NameN,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine
SMILESCCN(C)Nc1ccc(-c2nnc(N(Cc3ccccc3)Cc3ccccc3)c(N3CCNCC3)n2)cc1
InChIInChI=1S/C30H36N8/c1-3-36(2)35-27-16-14-26(15-17-27)28-32-29(37-20-18-31-19-21-37)30(34-33-28)38(22-24-10-6-4-7-11-24)23-25-12-8-5-9-13-25/h4-17,31,35H,3,18-23H2,1-2H3
InChIKeyJWQHNUNLNNKIDS-UHFFFAOYSA-N
XLogP4.43
TPSA72.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine?
The IUPAC name of N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine (CID 143269788) is N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine.
What is the SMILES notation for N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine?
The canonical SMILES for N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine is CCN(C)Nc1ccc(-c2nnc(N(Cc3ccccc3)Cc3ccccc3)c(N3CCNCC3)n2)cc1.
What is the InChIKey of N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine?
The InChIKey is JWQHNUNLNNKIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8/c1-3-36(2)35-27-16-14-26(15-17-27)28-32-29(37-20-18-31-19-21-37)30(34-33-28)38(22-24-10-6-4-7-11-24)23-25-12-8-5-9-13-25/h4-17,31,35H,3,18-23H2,1-2H3.
What are the key properties of N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine?
N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine has a molecular weight of 508.67 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine is sourced from PubChem (CID 143269788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).