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

C10H11ClN6O3 — CID 114434210

IUPACmethyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2ncn[nH]2)c(Cl)c1=O
InChIInChI=1S/C10H11ClN6O3/c1-20-8(18)4-17-10(19)9(11)6(2-15-17)12-3-7-13-5-14-16-7/h2,5,12H,3-4H2,1H3,(H,13,14,16)
InChIKeyJYZAXXJYRHLRQD-UHFFFAOYSA-N
MW298.69 g/mol
LogP-0.20
Rot. Bonds5

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

methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate (PubChem CID 114434210) has the molecular formula C10H11ClN6O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate
PubChem CID114434210
Molecular FormulaC10H11ClN6O3
Molecular Weight298.69 g/mol
Exact Mass298.06
IUPAC Namemethyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2ncn[nH]2)c(Cl)c1=O
InChIInChI=1S/C10H11ClN6O3/c1-20-8(18)4-17-10(19)9(11)6(2-15-17)12-3-7-13-5-14-16-7/h2,5,12H,3-4H2,1H3,(H,13,14,16)
InChIKeyJYZAXXJYRHLRQD-UHFFFAOYSA-N
XLogP-0.20
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
CID 114438844
methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114446280
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 106403887
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
4-chloro-2-(2-methoxyethyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one
CID 115744819
methyl 2-[5-chloro-4-(1,2-oxazol-3-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114440597
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434598
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate (CID 114434210) is methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCc2ncn[nH]2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate?
The InChIKey is JYZAXXJYRHLRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O3/c1-20-8(18)4-17-10(19)9(11)6(2-15-17)12-3-7-13-5-14-16-7/h2,5,12H,3-4H2,1H3,(H,13,14,16).
What are the key properties of methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate?
methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate has a molecular weight of 298.69 g/mol, XLogP of -0.20, 5 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-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate is sourced from PubChem (CID 114434210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).