1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C22H22N6O3 — CID 90468032

IUPAC1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)nn1
InChIInChI=1S/C22H22N6O3/c1-14-6-5-7-19(28-22(29)27(3)25-26-28)17(14)13-31-20-10-8-16(12-15(20)2)18-9-11-21(30-4)24-23-18/h5-12H,13H2,1-4H3
InChIKeyRDQXIWDVSKJYPY-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.63
Rot. Bonds6

About 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 90468032) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID90468032
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)nn1
InChIInChI=1S/C22H22N6O3/c1-14-6-5-7-19(28-22(29)27(3)25-26-28)17(14)13-31-20-10-8-16(12-15(20)2)18-9-11-21(30-4)24-23-18/h5-12H,13H2,1-4H3
InChIKeyRDQXIWDVSKJYPY-UHFFFAOYSA-N
XLogP2.63
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 90468032) is 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is COc1ccc(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)nn1.
What is the InChIKey of 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is RDQXIWDVSKJYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14-6-5-7-19(28-22(29)27(3)25-26-28)17(14)13-31-20-10-8-16(12-15(20)2)18-9-11-21(30-4)24-23-18/h5-12H,13H2,1-4H3.
What are the key properties of 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 418.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90468032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).