N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide

C13H21Cl3N8O — CID 110185784

IUPACN,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(c2nc(NN)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C13H21Cl3N8O/c1-3-22(4-2)12(25)24-7-5-23(6-8-24)11-19-9(13(14,15)16)18-10(20-11)21-17/h3-8,17H2,1-2H3,(H,18,19,20,21)
InChIKeyDZKIZMKDDSRXKS-UHFFFAOYSA-N
MW411.73 g/mol
LogP1.57
Rot. Bonds4

About N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide

N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide (PubChem CID 110185784) has the molecular formula C13H21Cl3N8O and a molecular weight of 411.73 g/mol. Its IUPAC name is N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide
PubChem CID110185784
Molecular FormulaC13H21Cl3N8O
Molecular Weight411.73 g/mol
Exact Mass410.09
IUPAC NameN,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(c2nc(NN)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C13H21Cl3N8O/c1-3-22(4-2)12(25)24-7-5-23(6-8-24)11-19-9(13(14,15)16)18-10(20-11)21-17/h3-8,17H2,1-2H3,(H,18,19,20,21)
InChIKeyDZKIZMKDDSRXKS-UHFFFAOYSA-N
XLogP1.57
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.73
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide?
The IUPAC name of N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide (CID 110185784) is N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(c2nc(NN)nc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide?
The InChIKey is DZKIZMKDDSRXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl3N8O/c1-3-22(4-2)12(25)24-7-5-23(6-8-24)11-19-9(13(14,15)16)18-10(20-11)21-17/h3-8,17H2,1-2H3,(H,18,19,20,21).
What are the key properties of N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide?
N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide has a molecular weight of 411.73 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-hydrazinyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 110185784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).