N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C22H23N5O — CID 167878418

IUPACN-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)OCc1ccc(Nc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C22H23N5O/c1-22(2,3)28-15-16-9-11-18(12-10-16)23-19-13-14-20-24-25-21(27(20)26-19)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,23,26)
InChIKeyLUIYFIRSYMWMKD-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.85
Rot. Bonds5

About N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 167878418) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID167878418
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)OCc1ccc(Nc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C22H23N5O/c1-22(2,3)28-15-16-9-11-18(12-10-16)23-19-13-14-20-24-25-21(27(20)26-19)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,23,26)
InChIKeyLUIYFIRSYMWMKD-UHFFFAOYSA-N
XLogP4.85
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 167878418) is N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)OCc1ccc(Nc2ccc3nnc(-c4ccccc4)n3n2)cc1.
What is the InChIKey of N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is LUIYFIRSYMWMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-22(2,3)28-15-16-9-11-18(12-10-16)23-19-13-14-20-24-25-21(27(20)26-19)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,23,26).
What are the key properties of N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 373.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 167878418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).