1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C22H22N6O2 — CID 121367388

IUPAC1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cnccn2)c(C)cc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H22N6O2/c1-14-6-5-7-20(28-22(29)27(4)25-26-28)18(14)13-30-21-11-15(2)17(10-16(21)3)19-12-23-8-9-24-19/h5-12H,13H2,1-4H3
InChIKeyMBOLVPJNWFXMGQ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.93
Rot. Bonds5

About 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 121367388) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID121367388
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cnccn2)c(C)cc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H22N6O2/c1-14-6-5-7-20(28-22(29)27(4)25-26-28)18(14)13-30-21-11-15(2)17(10-16(21)3)19-12-23-8-9-24-19/h5-12H,13H2,1-4H3
InChIKeyMBOLVPJNWFXMGQ-UHFFFAOYSA-N
XLogP2.93
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 121367388) is 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-c2cnccn2)c(C)cc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is MBOLVPJNWFXMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-6-5-7-20(28-22(29)27(4)25-26-28)18(14)13-30-21-11-15(2)17(10-16(21)3)19-12-23-8-9-24-19/h5-12H,13H2,1-4H3.
What are the key properties of 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 402.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121367388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).