N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine

C12H11Cl2N7 — CID 53498920

IUPACN'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine
SMILESClc1cnc(NCCNc2ccc3nncn3n2)c(Cl)c1
InChIInChI=1S/C12H11Cl2N7/c13-8-5-9(14)12(17-6-8)16-4-3-15-10-1-2-11-19-18-7-21(11)20-10/h1-2,5-7H,3-4H2,(H,15,20)(H,16,17)
InChIKeyDEYSMVRQSVROJG-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.35
Rot. Bonds5

About N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine

N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine (PubChem CID 53498920) has the molecular formula C12H11Cl2N7 and a molecular weight of 324.18 g/mol. Its IUPAC name is N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine
PubChem CID53498920
Molecular FormulaC12H11Cl2N7
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC NameN'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine
SMILESClc1cnc(NCCNc2ccc3nncn3n2)c(Cl)c1
InChIInChI=1S/C12H11Cl2N7/c13-8-5-9(14)12(17-6-8)16-4-3-15-10-1-2-11-19-18-7-21(11)20-10/h1-2,5-7H,3-4H2,(H,15,20)(H,16,17)
InChIKeyDEYSMVRQSVROJG-UHFFFAOYSA-N
XLogP2.35
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine (CID 53498920) is N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine is Clc1cnc(NCCNc2ccc3nncn3n2)c(Cl)c1.
What is the InChIKey of N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine?
The InChIKey is DEYSMVRQSVROJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N7/c13-8-5-9(14)12(17-6-8)16-4-3-15-10-1-2-11-19-18-7-21(11)20-10/h1-2,5-7H,3-4H2,(H,15,20)(H,16,17).
What are the key properties of N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine?
N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine has a molecular weight of 324.18 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dichloro-2-pyridinyl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 53498920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).