methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate

C11H13ClN6O3 — CID 114438844

IUPACmethyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCc2ncn[nH]2)c(Cl)c1=O
InChIInChI=1S/C11H13ClN6O3/c1-21-9(19)5-18-11(20)10(12)7(4-16-18)13-3-2-8-14-6-15-17-8/h4,6,13H,2-3,5H2,1H3,(H,14,15,17)
InChIKeyUMVCMLCOZOHYTG-UHFFFAOYSA-N
MW312.72 g/mol
LogP-0.16
Rot. Bonds6

About methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate

methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate (PubChem CID 114438844) has the molecular formula C11H13ClN6O3 and a molecular weight of 312.72 g/mol. Its IUPAC name is methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
PubChem CID114438844
Molecular FormulaC11H13ClN6O3
Molecular Weight312.72 g/mol
Exact Mass312.07
IUPAC Namemethyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCc2ncn[nH]2)c(Cl)c1=O
InChIInChI=1S/C11H13ClN6O3/c1-21-9(19)5-18-11(20)10(12)7(4-16-18)13-3-2-8-14-6-15-17-8/h4,6,13H,2-3,5H2,1H3,(H,14,15,17)
InChIKeyUMVCMLCOZOHYTG-UHFFFAOYSA-N
XLogP-0.16
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate
CID 114434210
4-chloro-2-(2-methoxyethyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one
CID 115744819
4-chloro-2-(2-hydroxyethyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one
CID 114438849
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114446280
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate (CID 114438844) is methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCCc2ncn[nH]2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate?
The InChIKey is UMVCMLCOZOHYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O3/c1-21-9(19)5-18-11(20)10(12)7(4-16-18)13-3-2-8-14-6-15-17-8/h4,6,13H,2-3,5H2,1H3,(H,14,15,17).
What are the key properties of methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate?
methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate has a molecular weight of 312.72 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate is sourced from PubChem (CID 114438844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).