ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate

C19H22N6O2 — CID 155524302

IUPACethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1
InChIInChI=1S/C19H22N6O2/c1-3-27-19(26)24-11-9-23(10-12-24)17-8-7-16-20-21-18(25(16)22-17)15-6-4-5-14(2)13-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyFVFDGGRWCKJRGQ-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.38
Rot. Bonds3

About ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate

ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate (PubChem CID 155524302) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
PubChem CID155524302
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Nameethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1
InChIInChI=1S/C19H22N6O2/c1-3-27-19(26)24-11-9-23(10-12-24)17-8-7-16-20-21-18(25(16)22-17)15-6-4-5-14(2)13-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyFVFDGGRWCKJRGQ-UHFFFAOYSA-N
XLogP2.38
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate (CID 155524302) is ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1.
What is the InChIKey of ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The InChIKey is FVFDGGRWCKJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-3-27-19(26)24-11-9-23(10-12-24)17-8-7-16-20-21-18(25(16)22-17)15-6-4-5-14(2)13-15/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate has a molecular weight of 366.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155524302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).