N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide

C19H23N7O — CID 50831230

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2nnc3ccc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C19H23N7O/c1-24-11-13-25(14-12-24)10-9-20-19(27)18-22-21-17-8-7-16(23-26(17)18)15-5-3-2-4-6-15/h2-8H,9-14H2,1H3,(H,20,27)
InChIKeyJNXBHNCYJQTBSI-UHFFFAOYSA-N
MW365.44 g/mol
LogP0.77
Rot. Bonds5

About N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide (PubChem CID 50831230) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
PubChem CID50831230
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2nnc3ccc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C19H23N7O/c1-24-11-13-25(14-12-24)10-9-20-19(27)18-22-21-17-8-7-16(23-26(17)18)15-5-3-2-4-6-15/h2-8H,9-14H2,1H3,(H,20,27)
InChIKeyJNXBHNCYJQTBSI-UHFFFAOYSA-N
XLogP0.77
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide (CID 50831230) is N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide is CN1CCN(CCNC(=O)c2nnc3ccc(-c4ccccc4)nn23)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide?
The InChIKey is JNXBHNCYJQTBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-24-11-13-25(14-12-24)10-9-20-19(27)18-22-21-17-8-7-16(23-26(17)18)15-5-3-2-4-6-15/h2-8H,9-14H2,1H3,(H,20,27).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide has a molecular weight of 365.44 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide is sourced from PubChem (CID 50831230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).