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

C23H22BrN5O2 — CID 121367382

IUPAC1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(Br)c(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)n1
InChIInChI=1S/C23H22BrN5O2/c1-14-6-5-7-20(29-23(30)28(4)26-27-29)18(14)13-31-21-11-9-17(12-15(21)2)22-19(24)10-8-16(3)25-22/h5-12H,13H2,1-4H3
InChIKeyKLYLYUUGPUWJPU-UHFFFAOYSA-N
MW480.37 g/mol
LogP4.29
Rot. Bonds5

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

1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 121367382) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is 1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID121367382
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(Br)c(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)n1
InChIInChI=1S/C23H22BrN5O2/c1-14-6-5-7-20(29-23(30)28(4)26-27-29)18(14)13-31-21-11-9-17(12-15(21)2)22-19(24)10-8-16(3)25-22/h5-12H,13H2,1-4H3
InChIKeyKLYLYUUGPUWJPU-UHFFFAOYSA-N
XLogP4.29
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 121367382) is 1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1ccc(Br)c(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)n1.
What is the InChIKey of 1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is KLYLYUUGPUWJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-14-6-5-7-20(29-23(30)28(4)26-27-29)18(14)13-31-21-11-9-17(12-15(21)2)22-19(24)10-8-16(3)25-22/h5-12H,13H2,1-4H3.
What are the key properties of 1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 480.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121367382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).